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CHEMBRIDGE-ZINC04794106

 MMsINC code: MMs00786868
Type: Neutral
Formula: C7H12O3
SMILES:   OC(=O)CCC(C(=O)C)C
InChI:   InChI=1/C7H12O3/c1-5(6(2)8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=9.01301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.09247  SlogP: 1.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979691  Sterimol/B1: 2.07312  Sterimol/B2: 2.63153  Sterimol/B3: 3.38114
  Sterimol/B4: 4.69898  Sterimol/L: 11.7965 
 
 Surface and Volume Properties
  Accessible surface: 339.229  Positive charged surface: 213.682  Negative charged surface: 125.548  Volume: 144.5
  Hydrophobic surface: 189.421  Hydrophilic surface: 149.808
 
 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


MMs00786869
CHEMBRIDGE-ZINC04794106