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NCID-ZINC05955853

 MMsINC code: MMs02513250
Type: Neutral
Formula: C20H26O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(C=C)c(O)cc1CC3
InChI:   InChI=1/C20H26O2/c1-3-12-10-16-13(11-18(12)21)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h3,10-11,14-15,17,19,21-22H,1,4-9H2,2H3/t14-,15+,17-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -5.00163  SlogP: 4.25217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752445  Sterimol/B1: 1.969  Sterimol/B2: 4.17932  Sterimol/B3: 4.79681
  Sterimol/B4: 5.83373  Sterimol/L: 14.2753 
 
 Surface and Volume Properties
  Accessible surface: 528.453  Positive charged surface: 362.987  Negative charged surface: 165.467  Volume: 307.875
  Hydrophobic surface: 387.827  Hydrophilic surface: 140.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.