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IFLAB-ZINC04071604

 MMsINC code: MMs02012547
Type: Ionized
Formula: C11H11N2O6-
SMILES:   O(CC(=O)NC(C(=O)[O-])C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H12N2O6/c1-7(11(15)16)12-10(14)6-19-9-4-2-8(3-5-9)13(17)18/h2-5,7H,6H2,1H3,(H,12,14)(H,15,16)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=67.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.217 g/mol  logS: -2.98156  SlogP: -0.7718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229595  Sterimol/B1: 2.39291  Sterimol/B2: 3.20944  Sterimol/B3: 3.61228
  Sterimol/B4: 4.9226  Sterimol/L: 16.782 
 
 Surface and Volume Properties
  Accessible surface: 481.124  Positive charged surface: 225.71  Negative charged surface: 255.414  Volume: 225.75
  Hydrophobic surface: 246.596  Hydrophilic surface: 234.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs02012546
IFLAB-ZINC04071604