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NCID-ZINC04692618

 MMsINC code: MMs02394103
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)=120.287 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: 0.264563  Sterimol/B1: 2.3909  Sterimol/B2: 4.16244  Sterimol/B3: 4.72954
  Sterimol/B4: 6.54985  Sterimol/L: 12.6567 
 
 Surface and Volume Properties
  Accessible surface: 494.126  Positive charged surface: 390.912  Negative charged surface: 103.215  Volume: 316.25
  Hydrophobic surface: 409.599  Hydrophilic surface: 84.527
 
 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.