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IFLAB-ZINC04071603

 MMsINC code: MMs02012545
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-/m0/s1

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Potential Energy
Epot(MMFF94)=67.7522 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: 0.023028  Sterimol/B1: 2.39109  Sterimol/B2: 3.21109  Sterimol/B3: 3.61281
  Sterimol/B4: 4.9192  Sterimol/L: 16.7837 
 
 Surface and Volume Properties
  Accessible surface: 477.629  Positive charged surface: 222.606  Negative charged surface: 255.023  Volume: 225.25
  Hydrophobic surface: 243.636  Hydrophilic surface: 233.993
 
 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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MMs02012544
IFLAB-ZINC04071603