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MAYBRIDGE-ZINC00119921

 MMsINC code: MMs02135085
Type: Neutral
Formula: C13H11Cl2NO4
SMILES:   Clc1cccc(Cl)c1OCc1onc(c1)C(OCC)=O
InChI:   InChI=1/C13H11Cl2NO4/c1-2-18-13(17)11-6-8(20-16-11)7-19-12-9(14)4-3-5-10(12)15/h3-6H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.14 g/mol  logS: -4.33287  SlogP: 4.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174745  Sterimol/B1: 2.36825  Sterimol/B2: 3.33641  Sterimol/B3: 4.27842
  Sterimol/B4: 5.19777  Sterimol/L: 18.1979 
 
 Surface and Volume Properties
  Accessible surface: 532.651  Positive charged surface: 246.147  Negative charged surface: 286.504  Volume: 260.25
  Hydrophobic surface: 418.343  Hydrophilic surface: 114.308
 
 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.