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CHEMBRIDGE-ZINC04016334

 MMsINC code: MMs00759435
Type: Neutral
Formula: C11H12N2O5
SMILES:   O(C(=O)CCC(=O)Nc1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C11H12N2O5/c1-18-11(15)7-6-10(14)12-8-4-2-3-5-9(8)13(16)17/h2-5H,6-7H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=58.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.226 g/mol  logS: -2.54921  SlogP: 1.4865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152145  Sterimol/B1: 2.72555  Sterimol/B2: 2.80935  Sterimol/B3: 4.37584
  Sterimol/B4: 4.90758  Sterimol/L: 15.8108 
 
 Surface and Volume Properties
  Accessible surface: 468.994  Positive charged surface: 278.005  Negative charged surface: 190.99  Volume: 220.625
  Hydrophobic surface: 319.503  Hydrophilic surface: 149.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.