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CHEMBRIDGE-ZINC04109433

 MMsINC code: MMs00761715
Type: Neutral
Formula: C19H13ClN2O6
SMILES:   Clc1ccccc1-c1noc(C)c1C(OCC(=O)c1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C19H13ClN2O6/c1-11-17(18(21-28-11)14-4-2-3-5-15(14)20)19(24)27-10-16(23)12-6-8-13(9-7-12)22(25)26/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.774 g/mol  logS: -6.7453  SlogP: 4.25132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901071  Sterimol/B1: 2.21642  Sterimol/B2: 3.68316  Sterimol/B3: 4.47145
  Sterimol/B4: 10.3404  Sterimol/L: 16.8958 
 
 Surface and Volume Properties
  Accessible surface: 637.324  Positive charged surface: 254.749  Negative charged surface: 382.574  Volume: 335.375
  Hydrophobic surface: 472.211  Hydrophilic surface: 165.113
 
 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.