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CHEMBLOCK-ZINC04626540

 MMsINC code: MMs00566651
Type: Neutral
Formula: C19H14N2O4
SMILES:   O1c2[nH]nc(c2C(CC1=O)c1cc2OCOc2cc1)-c1ccccc1
InChI:   InChI=1/C19H14N2O4/c22-16-9-13(12-6-7-14-15(8-12)24-10-23-14)17-18(20-21-19(17)25-16)11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H,20,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.331 g/mol  logS: -4.94861  SlogP: 3.2464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189834  Sterimol/B1: 2.74042  Sterimol/B2: 3.16019  Sterimol/B3: 5.13151
  Sterimol/B4: 6.49243  Sterimol/L: 13.1081 
 
 Surface and Volume Properties
  Accessible surface: 487.701  Positive charged surface: 286.358  Negative charged surface: 201.343  Volume: 294.875
  Hydrophobic surface: 311.074  Hydrophilic surface: 176.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.