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PUBCHEM-ZINC05631688

 MMsINC code: MMs03329640
Type: Ionized
Formula: C8H11N2O5-
SMILES:   O=C(\C=C(\O)/NC(CC(=O)N)C(=O)[O-])C
InChI:   InChI=1/C8H12N2O5/c1-4(11)2-7(13)10-5(8(14)15)3-6(9)12/h2,5,10,13H,3H2,1H3,(H2,9,12)(H,14,15)/p-1/b7-2+/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.02699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.185 g/mol  logS: -0.34882  SlogP: -2.4417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101614  Sterimol/B1: 2.73487  Sterimol/B2: 3.27721  Sterimol/B3: 3.86483
  Sterimol/B4: 5.31555  Sterimol/L: 11.0586 
 
 Surface and Volume Properties
  Accessible surface: 393.473  Positive charged surface: 211.979  Negative charged surface: 181.494  Volume: 184.5
  Hydrophobic surface: 170.99  Hydrophilic surface: 222.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs03329635
PUBCHEM-ZINC05631688