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MAYBRIDGE-ZINC00141547

 MMsINC code: MMs02139634
Type: Neutral
Formula: C13H11Cl3N2O2
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1ncc(C(OCC)=O)c1C
InChI:   InChI=1/C13H11Cl3N2O2/c1-3-20-13(19)9-6-17-18(7(9)2)12-10(15)4-8(14)5-11(12)16/h4-6H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.602 g/mol  logS: -4.76399  SlogP: 4.31762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448009  Sterimol/B1: 3.55342  Sterimol/B2: 3.56172  Sterimol/B3: 4.20535
  Sterimol/B4: 4.41211  Sterimol/L: 17.353 
 
 Surface and Volume Properties
  Accessible surface: 527.398  Positive charged surface: 242.653  Negative charged surface: 284.746  Volume: 274.875
  Hydrophobic surface: 458.067  Hydrophilic surface: 69.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.