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MAYBRIDGE-ZINC00118893

 MMsINC code: MMs02134824
Type: Neutral
Formula: C13H11Cl2NO4
SMILES:   Clc1cc(OCc2onc(c2)C(OCC)=O)cc(Cl)c1
InChI:   InChI=1/C13H11Cl2NO4/c1-2-18-13(17)12-6-11(20-16-12)7-19-10-4-8(14)3-9(15)5-10/h3-6H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1363 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: 0.0271997  Sterimol/B1: 2.74299  Sterimol/B2: 4.07214  Sterimol/B3: 4.64853
  Sterimol/B4: 4.83959  Sterimol/L: 18.1991 
 
 Surface and Volume Properties
  Accessible surface: 551.442  Positive charged surface: 241.681  Negative charged surface: 309.762  Volume: 260.75
  Hydrophobic surface: 436.177  Hydrophilic surface: 115.265
 
 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.