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ENAMINE-ZINC03573691

 MMsINC code: MMs01514962
Type: Neutral
Formula: C17H17ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N\N=C\c1ccc(OCCC)cc1O
InChI:   InChI=1/C17H17ClN2O3/c1-2-9-23-15-8-5-13(16(21)10-15)11-19-20-17(22)12-3-6-14(18)7-4-12/h3-8,10-11,21H,2,9H2,1H3,(H,20,22)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.787 g/mol  logS: -4.48985  SlogP: 3.5983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00450458  Sterimol/B1: 2.39515  Sterimol/B2: 2.42946  Sterimol/B3: 3.42001
  Sterimol/B4: 4.61132  Sterimol/L: 22.3264 
 
 Surface and Volume Properties
  Accessible surface: 613.71  Positive charged surface: 350.362  Negative charged surface: 263.348  Volume: 308.375
  Hydrophobic surface: 479.555  Hydrophilic surface: 134.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.