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CHEMBRIDGE-ZINC01230718

MMsINC code: MMs00692319

Type: Neutral
Formula: C21H18N2O4
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChI:   InChI=1/C21H18N2O4/c1-15-19(8-5-9-20(15)23(25)26)21(24)22-17-10-12-18(13-11-17)27-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=143.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -6.12385  SlogP: 5.00092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243419  Sterimol/B1: 2.56146  Sterimol/B2: 3.02908  Sterimol/B3: 3.54145
  Sterimol/B4: 6.38963  Sterimol/L: 21.2326 
 
 Surface and Volume Properties
  Accessible surface: 623.199  Positive charged surface: 322.84  Negative charged surface: 300.359  Volume: 338.375
  Hydrophobic surface: 518.799  Hydrophilic surface: 104.4
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.