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PUBCHEM-ZINC06036991

 MMsINC code: MMs03506966
Type: Neutral
Formula: C7H14O4
SMILES:   O(C(C(O)C(O)C)CC=O)C
InChI:   InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=35.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: 0.43022  SlogP: -0.6679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156443  Sterimol/B1: 3.10828  Sterimol/B2: 3.20848  Sterimol/B3: 3.27677
  Sterimol/B4: 4.41385  Sterimol/L: 10.9274 
 
 Surface and Volume Properties
  Accessible surface: 353.814  Positive charged surface: 260.963  Negative charged surface: 92.8502  Volume: 157.625
  Hydrophobic surface: 198.536  Hydrophilic surface: 155.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.