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PUBCHEM-ZINC05509366

 MMsINC code: MMs03291295
Type: Neutral
Formula: C7H12O2
SMILES:   O=C(C(=O)CC)CCC
InChI:   InChI=1/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.18672  SlogP: 1.3347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0448825  Sterimol/B1: 2.37496  Sterimol/B2: 2.37602  Sterimol/B3: 2.90646
  Sterimol/B4: 3.6729  Sterimol/L: 12.3102 
 
 Surface and Volume Properties
  Accessible surface: 335.472  Positive charged surface: 230.842  Negative charged surface: 104.63  Volume: 139
  Hydrophobic surface: 225.683  Hydrophilic surface: 109.789
 
 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.