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CHEMBRIDGE-ZINC01121537

 MMsINC code: MMs00664674
Type: Neutral
Formula: C19H19ClN2O4
SMILES:   Clc1cc(C2=NN(C(=O)C)C(C2)c2cc(OC)c(OC)cc2)c(O)cc1
InChI:   InChI=1/C19H19ClN2O4/c1-11(23)22-16(12-4-7-18(25-2)19(8-12)26-3)10-15(21-22)14-9-13(20)5-6-17(14)24/h4-9,16,24H,10H2,1-3H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.824 g/mol  logS: -4.24218  SlogP: 3.8559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206339  Sterimol/B1: 2.25403  Sterimol/B2: 3.77767  Sterimol/B3: 5.69803
  Sterimol/B4: 10.2278  Sterimol/L: 15.3746 
 
 Surface and Volume Properties
  Accessible surface: 624.177  Positive charged surface: 403.24  Negative charged surface: 220.937  Volume: 341.375
  Hydrophobic surface: 532.648  Hydrophilic surface: 91.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.