3DMET: B01598

Universal description

 
Entry B01598
Name estradiol-17α; 17α-estradiol
Formula C18H24O2
Weight 272.386
Canonical SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@H]1O
InChI 1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18-/m1/s1
KEGG C02537
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 272.388
LogP(o/w) 3.851
SlogP 3.60917
LogS -4.21839
SMR 7.87306
TPSA (A2) 40.46
Number of rings 4
Number of atoms 44
   Chiral atoms 5
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 20
Number of bonds 47
   Single bonds 41
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 279.5
ASA (A2) 486.143
VSA (A2) 300.791
Density 0.974555
Diameter 10
Dipole (debye) 0.779003
Globularity 0.0842531
Potential energy (kcal/mol) 352386
   angle bend energy 352330
   electrostatic energy -352323
   non-bond energy 352358
   out-of-plane energy 352320
   solvation energy 352307
   bond stretch-bend energy 352320
   torsion energy 352331
   Van del Waals energy 352361