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NCID-ZINC04805059

 MMsINC code: MMs02408947
Type: Neutral
Formula: C20H30O
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC(CC1)=C)CC3)C
InChI:   InChI=1/C20H30O/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/h12,15-18,21H,1,4-11H2,2-3H3/t15-,16-,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.459 g/mol  logS: -5.57889  SlogP: 4.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135887  Sterimol/B1: 2.62161  Sterimol/B2: 3.54795  Sterimol/B3: 4.77293
  Sterimol/B4: 5.36731  Sterimol/L: 14.8521 
 
 Surface and Volume Properties
  Accessible surface: 504.346  Positive charged surface: 363.954  Negative charged surface: 140.392  Volume: 308.625
  Hydrophobic surface: 401.1  Hydrophilic surface: 103.246
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.