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CHEMBRIDGE-ZINC03642261

 MMsINC code: MMs00754037
Type: Neutral
Formula: C21H16N2O6
SMILES:   o1c2cc(NC(=O)c3cc([N+](=O)[O-])c(OC)cc3)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C21H16N2O6/c1-27-18-8-7-12(9-16(18)23(25)26)21(24)22-15-11-19-14(10-20(15)28-2)13-5-3-4-6-17(13)29-19/h3-11H,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=130.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.367 g/mol  logS: -7.53787  SlogP: 4.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131291  Sterimol/B1: 2.51052  Sterimol/B2: 3.49003  Sterimol/B3: 5.17453
  Sterimol/B4: 6.49667  Sterimol/L: 19.8621 
 
 Surface and Volume Properties
  Accessible surface: 638.261  Positive charged surface: 375.992  Negative charged surface: 250.63  Volume: 343.625
  Hydrophobic surface: 506.127  Hydrophilic surface: 132.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.