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CHEMBLOCK-ZINC04779449

 MMsINC code: MMs00579319
Type: Neutral
Formula: C14H11NO5
SMILES:   O1c2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2OC1
InChI:   InChI=1/C14H11NO5/c16-15(17)11-3-1-10(2-4-11)8-18-12-5-6-13-14(7-12)20-9-19-13/h1-7H,8-9H2

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Potential Energy
Epot(MMFF94)=81.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.244 g/mol  logS: -3.94849  SlogP: 3.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575491  Sterimol/B1: 2.41884  Sterimol/B2: 3.48157  Sterimol/B3: 3.9771
  Sterimol/B4: 4.80701  Sterimol/L: 16.9319 
 
 Surface and Volume Properties
  Accessible surface: 483.516  Positive charged surface: 253.848  Negative charged surface: 229.668  Volume: 238.625
  Hydrophobic surface: 338.384  Hydrophilic surface: 145.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.