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NCID-ZINC04692620

 MMsINC code: MMs02394105
Type: Neutral
Formula: C20H34O
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(CCC1CC3)C)C
InChI:   InChI=1/C20H34O/c1-13-4-5-14-6-7-15-16-8-9-18(21)19(16,2)11-10-17(15)20(14,3)12-13/h13-18,21H,4-12H2,1-3H3/t13-,14-,15+,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)=123.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.491 g/mol  logS: -7.1392  SlogP: 5.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1837  Sterimol/B1: 3.3343  Sterimol/B2: 3.35298  Sterimol/B3: 4.72653
  Sterimol/B4: 5.27234  Sterimol/L: 13.5231 
 
 Surface and Volume Properties
  Accessible surface: 494.264  Positive charged surface: 389.842  Negative charged surface: 104.422  Volume: 314.375
  Hydrophobic surface: 411.532  Hydrophilic surface: 82.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.