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IBS-ZINC01691365

 MMsINC code: MMs01771812
Type: Neutral
Formula: C28H44O
SMILES:   OC1C\C(=C/C=C\2/C3CCC(C(\C=C\C(C(C)C)C)C)C3(CCC/2)C)\C(CC1)=
C
InChI:   InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25+,26-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -10.1231  SlogP: 7.641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882815  Sterimol/B1: 2.32049  Sterimol/B2: 4.38622  Sterimol/B3: 4.93845
  Sterimol/B4: 8.73401  Sterimol/L: 18.9779 
 
 Surface and Volume Properties
  Accessible surface: 722.361  Positive charged surface: 517.043  Negative charged surface: 205.318  Volume: 451.75
  Hydrophobic surface: 552.192  Hydrophilic surface: 170.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.