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PUBCHEM-ZINC01529895

 MMsINC code: MMs02813134
Type: Ionized
Formula: C7H8O5-2
SMILES:   O=C(C(C(C)C)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=49.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: -1.5486  SlogP: -2.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182169  Sterimol/B1: 3.12362  Sterimol/B2: 3.23002  Sterimol/B3: 3.62321
  Sterimol/B4: 4.59062  Sterimol/L: 10.3161 
 
 Surface and Volume Properties
  Accessible surface: 329.103  Positive charged surface: 142.584  Negative charged surface: 186.519  Volume: 146.75
  Hydrophobic surface: 113.311  Hydrophilic surface: 215.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02813133
PUBCHEM-ZINC01529895