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PUBCHEM-ZINC06036091

 MMsINC code: MMs03505851
Type: Neutral
Formula: C7H12O4
SMILES:   OC(CC(=O)CCC(O)=O)C
InChI:   InChI=1/C7H12O4/c1-5(8)4-6(9)2-3-7(10)11/h5,8H,2-4H2,1H3,(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=1.95955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: 0.31184  SlogP: 0.1912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453843  Sterimol/B1: 2.52518  Sterimol/B2: 2.62677  Sterimol/B3: 2.72447
  Sterimol/B4: 3.76136  Sterimol/L: 13.1668 
 
 Surface and Volume Properties
  Accessible surface: 365.978  Positive charged surface: 249.502  Negative charged surface: 116.476  Volume: 151.875
  Hydrophobic surface: 176.429  Hydrophilic surface: 189.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03505852
PUBCHEM-ZINC06036091