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PUBCHEM-ZINC00302226

 MMsINC code: MMs02651901
Type: Neutral
Formula: C16H14N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(O)c(O)c1O)c1ccccc1
InChI:   InChI=1/C16H14N2O4/c1-9-16(22-10-5-3-2-4-6-10)13(18-17-9)11-7-8-12(19)15(21)14(11)20/h2-8,19-21H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -3.22635  SlogP: 3.29422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135517  Sterimol/B1: 2.88732  Sterimol/B2: 2.98546  Sterimol/B3: 4.88564
  Sterimol/B4: 7.99435  Sterimol/L: 11.981 
 
 Surface and Volume Properties
  Accessible surface: 514.706  Positive charged surface: 320.346  Negative charged surface: 194.36  Volume: 270.125
  Hydrophobic surface: 325.095  Hydrophilic surface: 189.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.