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IBS-ZINC05267905

 MMsINC code: MMs01935885
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)cc1OCC(=O)NCc1cccnc1
InChI:   InChI=1/C19H17ClN2O4/c1-11-12(2)19(24)26-16-7-17(15(20)6-14(11)16)25-10-18(23)22-9-13-4-3-5-21-8-13/h3-8H,9-10H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -4.58535  SlogP: 3.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214007  Sterimol/B1: 3.44154  Sterimol/B2: 3.79408  Sterimol/B3: 5.00618
  Sterimol/B4: 6.15349  Sterimol/L: 19.1405 
 
 Surface and Volume Properties
  Accessible surface: 625.87  Positive charged surface: 368.433  Negative charged surface: 257.437  Volume: 334.5
  Hydrophobic surface: 494.049  Hydrophilic surface: 131.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.