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PUBCHEM-ZINC02044802

 MMsINC code: MMs02864466
Type: Ionized
Formula: C9H14O4-2
SMILES:   O=C([O-])C(C(CC)C)(CC)C(=O)[O-]
InChI:   InChI=1/C9H16O4/c1-4-6(3)9(5-2,7(10)11)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)=33.2224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -2.44946  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351739  Sterimol/B1: 3.13934  Sterimol/B2: 3.27204  Sterimol/B3: 4.68976
  Sterimol/B4: 4.82906  Sterimol/L: 10.152 
 
 Surface and Volume Properties
  Accessible surface: 361.323  Positive charged surface: 195.707  Negative charged surface: 165.617  Volume: 180.75
  Hydrophobic surface: 182.116  Hydrophilic surface: 179.207
 
 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:


MMs02864465
PUBCHEM-ZINC02044802