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PUBCHEM-ZINC06070811

MMsINC code: MMs03523648

Type: Neutral
Formula: C15H13NO5
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H13NO5/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2/h3-8,18H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.271 g/mol  logS: -4.41027  SlogP: 2.84842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339637  Sterimol/B1: 2.73341  Sterimol/B2: 2.88698  Sterimol/B3: 5.13085
  Sterimol/B4: 5.30996  Sterimol/L: 15.2137 
 
 Surface and Volume Properties
  Accessible surface: 492.047  Positive charged surface: 272.568  Negative charged surface: 219.479  Volume: 254.75
  Hydrophobic surface: 333.472  Hydrophilic surface: 158.575
 
 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.