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NCID-ZINC01664350

 MMsINC code: MMs02300619
Type: Neutral
Formula: C9H16O
SMILES:   OCC1(C2CC(C1)CC2)C
InChI:   InChI=1/C9H16O/c1-9(6-10)5-7-2-3-8(9)4-7/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)=57.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.17732  SlogP: 1.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.406665  Sterimol/B1: 2.41583  Sterimol/B2: 3.35077  Sterimol/B3: 3.61214
  Sterimol/B4: 4.82147  Sterimol/L: 8.87565 
 
 Surface and Volume Properties
  Accessible surface: 325.856  Positive charged surface: 252.063  Negative charged surface: 73.7926  Volume: 156.5
  Hydrophobic surface: 263.549  Hydrophilic surface: 62.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.