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PUBCHEM-ZINC06020364

 MMsINC code: MMs03495431
Type: Ionized
Formula: C9H14O4-2
SMILES:   O=C([O-])C(CC(CC(=O)[O-])C)(C)C
InChI:   InChI=1/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/p-2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=38.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.18926  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228436  Sterimol/B1: 2.42257  Sterimol/B2: 3.53809  Sterimol/B3: 3.95263
  Sterimol/B4: 4.96023  Sterimol/L: 11.6462 
 
 Surface and Volume Properties
  Accessible surface: 377.093  Positive charged surface: 201.339  Negative charged surface: 175.754  Volume: 181.5
  Hydrophobic surface: 175.227  Hydrophilic surface: 201.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs03495430
PUBCHEM-ZINC06020364