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OAKWOOD-ZINC02032013

 MMsINC code: MMs02543287
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(=O)CC(CC(O)=O)C)C
InChI:   InChI=1/C7H12O4/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=15.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.47538  SlogP: 0.6603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0720136  Sterimol/B1: 2.07829  Sterimol/B2: 2.55934  Sterimol/B3: 3.38151
  Sterimol/B4: 4.65355  Sterimol/L: 12.9581 
 
 Surface and Volume Properties
  Accessible surface: 356.414  Positive charged surface: 258.931  Negative charged surface: 97.4827  Volume: 151.125
  Hydrophobic surface: 212.188  Hydrophilic surface: 144.226
 
 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


MMs02543288
OAKWOOD-ZINC02032013