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ALFAAESAR-ZINC03884580

 MMsINC code: MMs00024432
Type: Ionized
Formula: C11H11N2O4-
SMILES:   O=C([O-])c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C11H12N2O4/c14-11(15)8-3-4-9(10(7-8)13(16)17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.219 g/mol  logS: -2.88475  SlogP: 0.5585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537039  Sterimol/B1: 2.46151  Sterimol/B2: 2.91707  Sterimol/B3: 3.42269
  Sterimol/B4: 6.30053  Sterimol/L: 12.7881 
 
 Surface and Volume Properties
  Accessible surface: 419.854  Positive charged surface: 215.612  Negative charged surface: 204.242  Volume: 206.125
  Hydrophobic surface: 249.106  Hydrophilic surface: 170.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00024431
ALFAAESAR-ZINC03884580