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CHEMBLOCK-ZINC04536261

 MMsINC code: MMs00555679
Type: Ionized
Formula: C7H9NO4-2
SMILES:   O=C([O-])C1N(C1)C(C(=O)[O-])(C)C
InChI:   InChI=1/C7H11NO4/c1-7(2,6(11)12)8-3-4(8)5(9)10/h4H,3H2,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=75.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.152 g/mol  logS: -0.80427  SlogP: -3.051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.321993  Sterimol/B1: 2.26732  Sterimol/B2: 3.41434  Sterimol/B3: 3.89149
  Sterimol/B4: 5.43483  Sterimol/L: 9.83159 
 
 Surface and Volume Properties
  Accessible surface: 335.601  Positive charged surface: 157.282  Negative charged surface: 178.319  Volume: 151.625
  Hydrophobic surface: 143.854  Hydrophilic surface: 191.747
 
 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:


MMs00555678
CHEMBLOCK-ZINC04536261