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CHEMBRIDGE-ZINC01155592

 MMsINC code: MMs00673941
Type: Neutral
Formula: C19H19ClN2O3
SMILES:   Clc1ccc(Oc2c(n[nH]c2C)-c2cc(CC)c(OC)cc2O)cc1
InChI:   InChI=1/C19H19ClN2O3/c1-4-12-9-15(16(23)10-17(12)24-3)18-19(11(2)21-22-18)25-14-7-5-13(20)6-8-14/h5-10,23H,4H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.825 g/mol  logS: -5.41061  SlogP: 5.10739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267149  Sterimol/B1: 2.75499  Sterimol/B2: 4.31824  Sterimol/B3: 6.93503
  Sterimol/B4: 7.12582  Sterimol/L: 14.1068 
 
 Surface and Volume Properties
  Accessible surface: 595.091  Positive charged surface: 363.708  Negative charged surface: 231.383  Volume: 336.75
  Hydrophobic surface: 473.652  Hydrophilic surface: 121.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.