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ENAMINE-ZINC04919760

 MMsINC code: MMs01564167
Type: Neutral
Formula: C17H17ClN2O5
SMILES:   Clc1ccc(N\N=C\c2cc(OC)c(OC)cc2OC)cc1C(O)=O
InChI:   InChI=1/C17H17ClN2O5/c1-23-14-8-16(25-3)15(24-2)6-10(14)9-19-20-11-4-5-13(18)12(7-11)17(21)22/h4-9,20H,1-3H3,(H,21,22)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.785 g/mol  logS: -3.86174  SlogP: 3.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00601519  Sterimol/B1: 2.0089  Sterimol/B2: 2.38055  Sterimol/B3: 2.38482
  Sterimol/B4: 8.11332  Sterimol/L: 17.6785 
 
 Surface and Volume Properties
  Accessible surface: 605.591  Positive charged surface: 417.062  Negative charged surface: 188.529  Volume: 323.5
  Hydrophobic surface: 457.872  Hydrophilic surface: 147.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01564168
ENAMINE-ZINC04919760