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NCID-ZINC01664403

 MMsINC code: MMs02300656
Type: Neutral
Formula: C9H16O
SMILES:   OC1(C2CCC(C1)CC2)C
InChI:   InChI=1/C9H16O/c1-9(10)6-7-2-4-8(9)5-3-7/h7-8,10H,2-6H2,1H3/t7-,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.8013  SlogP: 1.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.533327  Sterimol/B1: 3.13989  Sterimol/B2: 3.55881  Sterimol/B3: 3.66104
  Sterimol/B4: 4.02455  Sterimol/L: 8.79615 
 
 Surface and Volume Properties
  Accessible surface: 318.073  Positive charged surface: 246.176  Negative charged surface: 71.8974  Volume: 155.5
  Hydrophobic surface: 263.592  Hydrophilic surface: 54.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.