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NCID-ZINC05085332

 MMsINC code: MMs02438752
Type: Ionized
Formula: C5H6NO4-
SMILES:   O1C(C)C(NC1=O)C(=O)[O-]
InChI:   InChI=1/C5H7NO4/c1-2-3(4(7)8)6-5(9)10-2/h2-3H,1H3,(H,6,9)(H,7,8)/p-1/t2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=11.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.106 g/mol  logS: -0.57227  SlogP: -1.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186029  Sterimol/B1: 2.64111  Sterimol/B2: 3.19866  Sterimol/B3: 4.15727
  Sterimol/B4: 4.53373  Sterimol/L: 8.00523 
 
 Surface and Volume Properties
  Accessible surface: 289.455  Positive charged surface: 155.392  Negative charged surface: 134.063  Volume: 116
  Hydrophobic surface: 86.3979  Hydrophilic surface: 203.0571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02438751
NCID-ZINC05085332