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CHEMBRIDGE-ZINC04993696

MMsINC code: MMs00823690

Type: Neutral
Formula: C20H13NO7
SMILES:   o1cccc1C(Oc1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1O)=O
InChI:   InChI=1/C20H13NO7/c22-17(9-5-14-12-15(21(25)26)6-10-18(14)23)13-3-7-16(8-4-13)28-20(24)19-2-1-11-27-19/h1-12,23H/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.324 g/mol  logS: -6.25742  SlogP: 4.0087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0157002  Sterimol/B1: 3.06039  Sterimol/B2: 3.49721  Sterimol/B3: 4.81634
  Sterimol/B4: 6.01886  Sterimol/L: 20.1957 
 
 Surface and Volume Properties
  Accessible surface: 634.363  Positive charged surface: 268.842  Negative charged surface: 365.52  Volume: 330.875
  Hydrophobic surface: 423.369  Hydrophilic surface: 210.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.