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NCID-ZINC01562072

 MMsINC code: MMs02224126
Type: Neutral
Formula: C16H11NO5
SMILES:   O1c2c3c(ccc2OC1)c([N+](=O)[O-])cc1c3cccc1OC
InChI:   InChI=1/C16H11NO5/c1-20-13-4-2-3-9-11(13)7-12(17(18)19)10-5-6-14-16(15(9)10)22-8-21-14/h2-7H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.266 g/mol  logS: -5.93635  SlogP: 3.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142443  Sterimol/B1: 2.4377  Sterimol/B2: 2.67234  Sterimol/B3: 5.00116
  Sterimol/B4: 6.217  Sterimol/L: 13.4753 
 
 Surface and Volume Properties
  Accessible surface: 483.712  Positive charged surface: 273.865  Negative charged surface: 184.316  Volume: 255.625
  Hydrophobic surface: 362.697  Hydrophilic surface: 121.015
 
 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.