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PUBCHEM-ZINC05133751

 MMsINC code: MMs03208666
Type: Neutral
Formula: C9H16O2
SMILES:   O1CCCCCCCCC1=O
InChI:   InChI=1/C9H16O2/c10-9-7-5-3-1-2-4-6-8-11-9/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.18044  SlogP: 2.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202325  Sterimol/B1: 2.58979  Sterimol/B2: 2.87625  Sterimol/B3: 3.2135
  Sterimol/B4: 5.40383  Sterimol/L: 9.95047 
 
 Surface and Volume Properties
  Accessible surface: 335.794  Positive charged surface: 256.392  Negative charged surface: 79.4025  Volume: 166.25
  Hydrophobic surface: 303.964  Hydrophilic surface: 31.83
 
 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.