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CHEMBLOCK-ZINC04626300

 MMsINC code: MMs00566280
Type: Neutral
Formula: C19H16N2O4
SMILES:   O1c2[nH]nc(c2C(CC1=O)c1cc(OC)c(O)cc1)-c1ccccc1
InChI:   InChI=1/C19H16N2O4/c1-24-15-9-12(7-8-14(15)22)13-10-16(23)25-19-17(13)18(20-21-19)11-5-3-2-4-6-11/h2-9,13,22H,10H2,1H3,(H,20,21)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.347 g/mol  logS: -4.68194  SlogP: 3.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295999  Sterimol/B1: 2.3301  Sterimol/B2: 2.62758  Sterimol/B3: 6.22303
  Sterimol/B4: 7.71951  Sterimol/L: 11.9603 
 
 Surface and Volume Properties
  Accessible surface: 509.536  Positive charged surface: 315.972  Negative charged surface: 193.563  Volume: 307
  Hydrophobic surface: 329.869  Hydrophilic surface: 179.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.