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PUBCHEM-ZINC05497597

 MMsINC code: MMs03286989
Type: Neutral
Formula: C20H32O
SMILES:   OC1C2C(CCC1C(CCC=C(C)C)C)(C=CC=C2C)C
InChI:   InChI=1/C20H32O/c1-14(2)8-6-9-15(3)17-11-13-20(5)12-7-10-16(4)18(20)19(17)21/h7-8,10,12,15,17-19,21H,6,9,11,13H2,1-5H3/t15-,17+,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -5.06073  SlogP: 5.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147547  Sterimol/B1: 2.53034  Sterimol/B2: 3.65456  Sterimol/B3: 5.05153
  Sterimol/B4: 6.58473  Sterimol/L: 15.8081 
 
 Surface and Volume Properties
  Accessible surface: 549.401  Positive charged surface: 383.334  Negative charged surface: 166.067  Volume: 326.625
  Hydrophobic surface: 470.227  Hydrophilic surface: 79.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.