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ENAMINE-ZINC04920064

 MMsINC code: MMs01564218
Type: Tautomer
Formula: C16H15ClN2O3
SMILES:   Clc1ccc(N\N=C\c2ccc(OCC)cc2)cc1C(O)=O
InChI:   InChI=1/C16H15ClN2O3/c1-2-22-13-6-3-11(4-7-13)10-18-19-12-5-8-15(17)14(9-12)16(20)21/h3-10,19H,2H2,1H3,(H,20,21)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.76 g/mol  logS: -4.08819  SlogP: 3.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00362806  Sterimol/B1: 2.3751  Sterimol/B2: 2.37537  Sterimol/B3: 3.89752
  Sterimol/B4: 6.12811  Sterimol/L: 18.8443 
 
 Surface and Volume Properties
  Accessible surface: 575.93  Positive charged surface: 329.256  Negative charged surface: 246.674  Volume: 290.375
  Hydrophobic surface: 415.236  Hydrophilic surface: 160.694
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01564217
ENAMINE-ZINC04920064