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KEYORGANICS-ZINC04054766

 MMsINC code: MMs02120359
Type: Ionized
Formula: C11H13N2O4-
SMILES:   O=C([O-])C(Nc1ccccc1[N+](=O)[O-])CCC
InChI:   InChI=1/C11H14N2O4/c1-2-5-9(11(14)15)12-8-6-3-4-7-10(8)13(16)17/h3-4,6-7,9,12H,2,5H2,1H3,(H,14,15)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=80.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.235 g/mol  logS: -3.27206  SlogP: 0.9253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134081  Sterimol/B1: 2.49065  Sterimol/B2: 4.02363  Sterimol/B3: 4.98704
  Sterimol/B4: 6.35887  Sterimol/L: 12.7657 
 
 Surface and Volume Properties
  Accessible surface: 446.482  Positive charged surface: 221.406  Negative charged surface: 225.076  Volume: 216.625
  Hydrophobic surface: 274.629  Hydrophilic surface: 171.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02120358
KEYORGANICS-ZINC04054766