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ENAMINE-ZINC03888868

 MMsINC code: MMs01529909
Type: Ionized
Formula: C10H11N2O4-
SMILES:   O=C([O-])CCCNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O4/c13-10(14)6-3-7-11-8-4-1-2-5-9(8)12(15)16/h1-2,4-5,11H,3,6-7H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=48.8922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.208 g/mol  logS: -2.31155  SlogP: 0.5368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271515  Sterimol/B1: 2.55299  Sterimol/B2: 2.95081  Sterimol/B3: 2.95626
  Sterimol/B4: 6.72414  Sterimol/L: 13.7656 
 
 Surface and Volume Properties
  Accessible surface: 429.881  Positive charged surface: 209.182  Negative charged surface: 220.7  Volume: 197.375
  Hydrophobic surface: 251.007  Hydrophilic surface: 178.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01529908
ENAMINE-ZINC03888868