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ENAMINE-ZINC03319164

 MMsINC code: MMs01369091
Type: Neutral
Formula: C16H17Cl2NO4
SMILES:   Clc1cc(Cl)ccc1OCCCC(OCc1c(noc1C)C)=O
InChI:   InChI=1/C16H17Cl2NO4/c1-10-13(11(2)23-19-10)9-22-16(20)4-3-7-21-15-6-5-12(17)8-14(15)18/h5-6,8H,3-4,7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.221 g/mol  logS: -4.43673  SlogP: 4.76704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550537  Sterimol/B1: 2.08735  Sterimol/B2: 3.92525  Sterimol/B3: 5.1611
  Sterimol/B4: 7.15971  Sterimol/L: 19.5078 
 
 Surface and Volume Properties
  Accessible surface: 625.645  Positive charged surface: 306.19  Negative charged surface: 319.455  Volume: 314.375
  Hydrophobic surface: 557.989  Hydrophilic surface: 67.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.