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CHEMBRIDGE-ZINC01085686

 MMsINC code: MMs00659803
Type: Neutral
Formula: C21H12N2O6
SMILES:   Oc1ccccc1N1C(=O)c2c(ccc(c2)C(=O)c2cc([N+](=O)[O-])ccc2)C1=O
InChI:   InChI=1/C21H12N2O6/c24-18-7-2-1-6-17(18)22-20(26)15-9-8-13(11-16(15)21(22)27)19(25)12-4-3-5-14(10-12)23(28)29/h1-11,24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.335 g/mol  logS: -6.25968  SlogP: 3.332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529784  Sterimol/B1: 2.34914  Sterimol/B2: 5.07921  Sterimol/B3: 5.6433
  Sterimol/B4: 5.64374  Sterimol/L: 17.3906 
 
 Surface and Volume Properties
  Accessible surface: 603.362  Positive charged surface: 268.5  Negative charged surface: 334.862  Volume: 332.125
  Hydrophobic surface: 384.097  Hydrophilic surface: 219.265
 
 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.