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PUBCHEM-ZINC01850405

 MMsINC code: MMs02825530
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(C)C)C(=O)CCC(O)=O
InChI:   InChI=1/C7H12O4/c1-5(2)11-7(10)4-3-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)

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Potential Energy
Epot(MMFF94)=-1.52476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.41281  SlogP: 0.8028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0634615  Sterimol/B1: 2.37194  Sterimol/B2: 2.75475  Sterimol/B3: 3.17763
  Sterimol/B4: 4.61162  Sterimol/L: 12.919 
 
 Surface and Volume Properties
  Accessible surface: 371.684  Positive charged surface: 245.692  Negative charged surface: 125.992  Volume: 154.25
  Hydrophobic surface: 198.375  Hydrophilic surface: 173.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02825531
PUBCHEM-ZINC01850405