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PUBCHEM-ZINC06020634

 MMsINC code: MMs03495738
Type: Neutral
Formula: C7H14O4
SMILES:   O(C(=O)C(O)C)CCC(O)C
InChI:   InChI=1/C7H14O4/c1-5(8)3-4-11-7(10)6(2)9/h5-6,8-9H,3-4H2,1-2H3/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=26.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.44982  SlogP: -0.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660793  Sterimol/B1: 2.58005  Sterimol/B2: 2.61516  Sterimol/B3: 3.4369
  Sterimol/B4: 4.26801  Sterimol/L: 13.0071 
 
 Surface and Volume Properties
  Accessible surface: 384.029  Positive charged surface: 276.96  Negative charged surface: 107.068  Volume: 159.375
  Hydrophobic surface: 213.26  Hydrophilic surface: 170.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.