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NCID-ZINC05601746

 MMsINC code: MMs02479475
Type: Neutral
Formula: C17H13NO4
SMILES:   O=C(\C(=C\c1ccccc1[N+](=O)[O-])\C(=O)C)c1ccccc1
InChI:   InChI=1/C17H13NO4/c1-12(19)15(17(20)13-7-3-2-4-8-13)11-14-9-5-6-10-16(14)18(21)22/h2-11H,1H3/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.294 g/mol  logS: -5.10204  SlogP: 3.4501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102151  Sterimol/B1: 2.53004  Sterimol/B2: 3.17143  Sterimol/B3: 4.35049
  Sterimol/B4: 7.61124  Sterimol/L: 13.4963 
 
 Surface and Volume Properties
  Accessible surface: 498.502  Positive charged surface: 224.297  Negative charged surface: 274.204  Volume: 271.375
  Hydrophobic surface: 368.62  Hydrophilic surface: 129.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.