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NCID-ZINC01758459

 MMsINC code: MMs02365949
Type: Neutral
Formula: C9H16O
SMILES:   O=C1C(CCC1CC)CC
InChI:   InChI=1/C9H16O/c1-3-7-5-6-8(4-2)9(7)10/h7-8H,3-6H2,1-2H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.67209  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157881  Sterimol/B1: 2.14819  Sterimol/B2: 2.81381  Sterimol/B3: 3.22688
  Sterimol/B4: 5.66573  Sterimol/L: 10.0208 
 
 Surface and Volume Properties
  Accessible surface: 346.397  Positive charged surface: 257.222  Negative charged surface: 89.1749  Volume: 161
  Hydrophobic surface: 280.823  Hydrophilic surface: 65.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.