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IBS-ZINC02268130

 MMsINC code: MMs01819443
Type: Neutral
Formula: C18H14N2O6
SMILES:   o1nc(C)c(c1-c1ccc2OCCOc2c1O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H14N2O6/c1-10-15(11-2-4-12(5-3-11)20(22)23)17(26-19-10)13-6-7-14-18(16(13)21)25-9-8-24-14/h2-7,21H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.318 g/mol  logS: -5.84406  SlogP: 3.70202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570091  Sterimol/B1: 2.51291  Sterimol/B2: 3.39626  Sterimol/B3: 3.43808
  Sterimol/B4: 9.26907  Sterimol/L: 14.6614 
 
 Surface and Volume Properties
  Accessible surface: 560.676  Positive charged surface: 324.018  Negative charged surface: 236.658  Volume: 302.625
  Hydrophobic surface: 391.843  Hydrophilic surface: 168.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.