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ENAMINE-ZINC05164224

 MMsINC code: MMs01594213
Type: Neutral
Formula: C17H15ClN2O3
SMILES:   Clc1cc(ccc1)/C(=N\NC(=O)C1Oc2c(OC1)cccc2)/C
InChI:   InChI=1/C17H15ClN2O3/c1-11(12-5-4-6-13(18)9-12)19-20-17(21)16-10-22-14-7-2-3-8-15(14)23-16/h2-9,16H,10H2,1H3,(H,20,21)/b19-11+/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.771 g/mol  logS: -4.85464  SlogP: 3.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156306  Sterimol/B1: 2.02247  Sterimol/B2: 2.32133  Sterimol/B3: 3.70186
  Sterimol/B4: 6.46182  Sterimol/L: 19.4125 
 
 Surface and Volume Properties
  Accessible surface: 576.756  Positive charged surface: 297.533  Negative charged surface: 279.223  Volume: 299
  Hydrophobic surface: 503.364  Hydrophilic surface: 73.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.