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ENAMINE-ZINC05043592

 MMsINC code: MMs01578320
Type: Neutral
Formula: C18H15Cl2NO6
SMILES:   Clc1cc(Cl)ccc1OCC(OCC(=O)Nc1cc2OCCOc2cc1)=O
InChI:   InChI=1/C18H15Cl2NO6/c19-11-1-3-14(13(20)7-11)26-10-18(23)27-9-17(22)21-12-2-4-15-16(8-12)25-6-5-24-15/h1-4,7-8H,5-6,9-10H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.225 g/mol  logS: -5.55804  SlogP: 3.3253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0129335  Sterimol/B1: 2.10109  Sterimol/B2: 3.59729  Sterimol/B3: 4.29955
  Sterimol/B4: 5.43197  Sterimol/L: 22.6095 
 
 Surface and Volume Properties
  Accessible surface: 666.948  Positive charged surface: 368.359  Negative charged surface: 298.589  Volume: 341.25
  Hydrophobic surface: 553.606  Hydrophilic surface: 113.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.