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MAYBRIDGE-ZINC04382623

 MMsINC code: MMs02173192
Type: Neutral
Formula: C18H17ClN2O3
SMILES:   Clc1ccc(cc1)COc1ccc(cc1)/C(=N\OC(=O)C1CC1)/N
InChI:   InChI=1/C18H17ClN2O3/c19-15-7-1-12(2-8-15)11-23-16-9-5-13(6-10-16)17(20)21-24-18(22)14-3-4-14/h1-2,5-10,14H,3-4,11H2,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.798 g/mol  logS: -5.02176  SlogP: 3.7589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029066  Sterimol/B1: 2.43154  Sterimol/B2: 3.68663  Sterimol/B3: 4.85816
  Sterimol/B4: 5.33317  Sterimol/L: 21.553 
 
 Surface and Volume Properties
  Accessible surface: 630.08  Positive charged surface: 332.715  Negative charged surface: 297.365  Volume: 320.625
  Hydrophobic surface: 473.155  Hydrophilic surface: 156.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.