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PUBCHEM-ZINC02014272

 MMsINC code: MMs02850993
Type: Ionized
Formula: C8H15O4-
SMILES:   O(C(C(O)(C(C)C)C(=O)[O-])C)C
InChI:   InChI=1/C8H16O4/c1-5(2)8(11,7(9)10)6(3)12-4/h5-6,11H,1-4H3,(H,9,10)/p-1/t6-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=49.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.204 g/mol  logS: -0.84489  SlogP: -0.8417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213009  Sterimol/B1: 3.56515  Sterimol/B2: 3.56648  Sterimol/B3: 3.91503
  Sterimol/B4: 4.76936  Sterimol/L: 9.98731 
 
 Surface and Volume Properties
  Accessible surface: 360.917  Positive charged surface: 240.21  Negative charged surface: 120.707  Volume: 175.25
  Hydrophobic surface: 222.474  Hydrophilic surface: 138.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02850992
PUBCHEM-ZINC02014272