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PUBCHEM-ZINC06395624

 MMsINC code: MMs03705574
Type: Neutral
Formula: C20H32O
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C)CC3)C
InChI:   InChI=1/C20H32O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h8,14-18,21H,4-7,9-12H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -5.79006  SlogP: 4.9462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135081  Sterimol/B1: 2.60875  Sterimol/B2: 4.04181  Sterimol/B3: 4.60144
  Sterimol/B4: 4.63033  Sterimol/L: 14.0956 
 
 Surface and Volume Properties
  Accessible surface: 500.007  Positive charged surface: 380.264  Negative charged surface: 119.743  Volume: 312.625
  Hydrophobic surface: 415.999  Hydrophilic surface: 84.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.