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CHEMBRIDGE-ZINC03832879

 MMsINC code: MMs00754766
Type: Tautomer
Formula: C16H13NO4
SMILES:   O=C(CC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C16H13NO4/c18-14(11-16(19)12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17(20)21/h1-9H,10-11H2

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Potential Energy
Epot(MMFF94)=96.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.283 g/mol  logS: -4.52266  SlogP: 2.97937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077975  Sterimol/B1: 3.56041  Sterimol/B2: 3.65457  Sterimol/B3: 3.96713
  Sterimol/B4: 4.22262  Sterimol/L: 16.4288 
 
 Surface and Volume Properties
  Accessible surface: 503.139  Positive charged surface: 250.765  Negative charged surface: 252.373  Volume: 260.625
  Hydrophobic surface: 394.11  Hydrophilic surface: 109.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00754765
CHEMBRIDGE-ZINC03832879