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PUBCHEM-ZINC03155028

 MMsINC code: MMs03002299
Type: Neutral
Formula: C14H12N2O5
SMILES:   Oc1c(O)cc(cc1O)C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C14H12N2O5/c17-10-4-2-1-3-8(10)7-15-16-14(21)9-5-11(18)13(20)12(19)6-9/h1-7,17-20H,(H,16,21)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.259 g/mol  logS: -2.09035  SlogP: 1.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00386646  Sterimol/B1: 2.097  Sterimol/B2: 2.33644  Sterimol/B3: 3.29229
  Sterimol/B4: 5.0007  Sterimol/L: 17.0689 
 
 Surface and Volume Properties
  Accessible surface: 521.335  Positive charged surface: 312.741  Negative charged surface: 208.595  Volume: 253
  Hydrophobic surface: 271.524  Hydrophilic surface: 249.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.