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NCID-ZINC01597267

 MMsINC code: MMs02251153
Type: Neutral
Formula: C9H16O2
SMILES:   O(CCC1CCCCC1)C=O
InChI:   InChI=1/C9H16O2/c10-8-11-7-6-9-4-2-1-3-5-9/h8-9H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.89803  SlogP: 2.1298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873297  Sterimol/B1: 2.73042  Sterimol/B2: 3.2076  Sterimol/B3: 3.44132
  Sterimol/B4: 4.33357  Sterimol/L: 12.8548 
 
 Surface and Volume Properties
  Accessible surface: 369.015  Positive charged surface: 280.664  Negative charged surface: 88.3508  Volume: 169.625
  Hydrophobic surface: 285.69  Hydrophilic surface: 83.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.