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PUBCHEM-ZINC05134262

 MMsINC code: MMs03209220
Type: Neutral
Formula: C7H10O4
SMILES:   O1CCC(CCC(O)=O)C1=O
InChI:   InChI=1/C7H10O4/c8-6(9)2-1-5-3-4-11-7(5)10/h5H,1-4H2,(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=5.21541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.18533  SlogP: 0.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900561  Sterimol/B1: 2.23679  Sterimol/B2: 2.81724  Sterimol/B3: 2.92341
  Sterimol/B4: 4.96164  Sterimol/L: 11.3964 
 
 Surface and Volume Properties
  Accessible surface: 334.894  Positive charged surface: 227.266  Negative charged surface: 107.628  Volume: 141.625
  Hydrophobic surface: 176.659  Hydrophilic surface: 158.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03209221
PUBCHEM-ZINC05134262