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PUBCHEM-ZINC03122040

 MMsINC code: MMs02996689
Type: Neutral
Formula: C15H13NO5
SMILES:   O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1OC)C=O
InChI:   InChI=1/C15H13NO5/c1-20-13-8-7-12(9-17)14(16(18)19)15(13)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=87.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.271 g/mol  logS: -4.04988  SlogP: 3.2613  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0276826  Sterimol/B1: 2.35018  Sterimol/B2: 2.98499  Sterimol/B3: 3.0451
  Sterimol/B4: 8.47108  Sterimol/L: 14.5721 
 
 Surface and Volume Properties
  Accessible surface: 501.511  Positive charged surface: 280.698  Negative charged surface: 220.813  Volume: 259.875
  Hydrophobic surface: 365.697  Hydrophilic surface: 135.814
 
 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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Ions/Tautomers related molecules: no related molecules available.