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NCID-ZINC00999048

MMsINC code: MMs02218198

Type: Neutral
Formula: C17H13NO4
SMILES:   Oc1ccc(cc1)\C=C\1/CCc2c(cc([N+](=O)[O-])cc2)C/1=O
InChI:   InChI=1/C17H13NO4/c19-15-7-1-11(2-8-15)9-13-4-3-12-5-6-14(18(21)22)10-16(12)17(13)20/h1-2,5-10,19H,3-4H2/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.294 g/mol  logS: -4.78062  SlogP: 3.51287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400624  Sterimol/B1: 2.22333  Sterimol/B2: 3.8123  Sterimol/B3: 4.23929
  Sterimol/B4: 4.63706  Sterimol/L: 16.9461 
 
 Surface and Volume Properties
  Accessible surface: 511.691  Positive charged surface: 250.517  Negative charged surface: 261.174  Volume: 265.125
  Hydrophobic surface: 340.733  Hydrophilic surface: 170.958
 
 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.