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PUBCHEM-ZINC05159523

 MMsINC code: MMs03215345
Type: Neutral
Formula: C9H16O2
SMILES:   O=C(CCCCCC(=O)C)C
InChI:   InChI=1/C9H16O2/c1-8(10)6-4-3-5-7-9(2)11/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -0.95056  SlogP: 2.1149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0335986  Sterimol/B1: 2.37583  Sterimol/B2: 2.51205  Sterimol/B3: 2.56996
  Sterimol/B4: 3.57978  Sterimol/L: 14.4126 
 
 Surface and Volume Properties
  Accessible surface: 407.136  Positive charged surface: 284.19  Negative charged surface: 122.946  Volume: 173
  Hydrophobic surface: 330.647  Hydrophilic surface: 76.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.