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CHEMBLOCK-ZINC04626539

 MMsINC code: MMs00566650
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-/m1/s1

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Potential Energy
Epot(MMFF94)=103.036 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: 0.205864  Sterimol/B1: 2.51255  Sterimol/B2: 3.30691  Sterimol/B3: 5.18287
  Sterimol/B4: 7.34671  Sterimol/L: 13.0854 
 
 Surface and Volume Properties
  Accessible surface: 503.295  Positive charged surface: 304.079  Negative charged surface: 199.216  Volume: 296.875
  Hydrophobic surface: 325.731  Hydrophilic surface: 177.564
 
 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.