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IBS-ZINC00544194

 MMsINC code: MMs01751878
Type: Neutral
Formula: C16H14N2O4
SMILES:   O(c1c[nH]nc1-c1ccc(O)cc1O)c1ccccc1OC
InChI:   InChI=1/C16H14N2O4/c1-21-13-4-2-3-5-14(13)22-15-9-17-18-16(15)11-7-6-10(19)8-12(11)20/h2-9,19-20H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -3.32529  SlogP: 3.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170509  Sterimol/B1: 2.39454  Sterimol/B2: 3.34123  Sterimol/B3: 6.3236
  Sterimol/B4: 7.25668  Sterimol/L: 14.5604 
 
 Surface and Volume Properties
  Accessible surface: 525.203  Positive charged surface: 346.389  Negative charged surface: 178.813  Volume: 273.5
  Hydrophobic surface: 354.579  Hydrophilic surface: 170.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.