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PUBCHEM-ZINC05761213

 MMsINC code: MMs03374455
Type: Neutral
Formula: C20H34O
SMILES:   OCC1(C2CCC=3C(CCC(C=3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H34O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14-15,17-18,21H,5-11,13H2,1-4H3/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)=95.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.491 g/mol  logS: -6.39356  SlogP: 5.1938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162652  Sterimol/B1: 2.51298  Sterimol/B2: 3.27977  Sterimol/B3: 5.53034
  Sterimol/B4: 6.15262  Sterimol/L: 14.6736 
 
 Surface and Volume Properties
  Accessible surface: 510.157  Positive charged surface: 390.706  Negative charged surface: 119.451  Volume: 324
  Hydrophobic surface: 394.874  Hydrophilic surface: 115.283
 
 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.