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PUBCHEM-ZINC02041123

 MMsINC code: MMs02863033
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(=O)CCC)CCC
InChI:   InChI=1/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.25204  SlogP: 1.7397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0389285  Sterimol/B1: 2.37504  Sterimol/B2: 2.37529  Sterimol/B3: 2.57378
  Sterimol/B4: 3.38906  Sterimol/L: 13.3107 
 
 Surface and Volume Properties
  Accessible surface: 359.341  Positive charged surface: 271.624  Negative charged surface: 87.7169  Volume: 146.5
  Hydrophobic surface: 276.511  Hydrophilic surface: 82.83
 
 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.