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PUBCHEM-ZINC05133727

 MMsINC code: MMs03208644
Type: Neutral
Formula: C9H16O2
SMILES:   O(C=O)C1CCCCCCC1
InChI:   InChI=1/C9H16O2/c10-8-11-9-6-4-2-1-3-5-7-9/h8-9H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.39657  SlogP: 2.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23635  Sterimol/B1: 2.7678  Sterimol/B2: 3.18878  Sterimol/B3: 3.38712
  Sterimol/B4: 4.71354  Sterimol/L: 10.8028 
 
 Surface and Volume Properties
  Accessible surface: 343.015  Positive charged surface: 241.221  Negative charged surface: 101.794  Volume: 166.5
  Hydrophobic surface: 264.932  Hydrophilic surface: 78.083
 
 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.