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PUBCHEM-ZINC02556596

 MMsINC code: MMs02900492
Type: Ionized
Formula: C8H13N2O4-
SMILES:   O=C(NCC(=O)[O-])C(NC=O)C(C)C
InChI:   InChI=1/C8H14N2O4/c1-5(2)7(10-4-11)8(14)9-3-6(12)13/h4-5,7H,3H2,1-2H3,(H,9,14)(H,10,11)(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=24.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -0.819  SlogP: -2.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193483  Sterimol/B1: 2.55606  Sterimol/B2: 2.65327  Sterimol/B3: 4.43567
  Sterimol/B4: 5.62017  Sterimol/L: 11.9563 
 
 Surface and Volume Properties
  Accessible surface: 402.061  Positive charged surface: 250.073  Negative charged surface: 151.988  Volume: 187.125
  Hydrophobic surface: 171.882  Hydrophilic surface: 230.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02900491
PUBCHEM-ZINC02556596