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KEYORGANICS-ZINC01383815

 MMsINC code: MMs02094899
Type: Neutral
Formula: C13H12Cl2N2O3
SMILES:   Clc1cc(-n2nc(C)c(CC(OC)=O)c2O)cc(Cl)c1
InChI:   InChI=1/C13H12Cl2N2O3/c1-7-11(6-12(18)20-2)13(19)17(16-7)10-4-8(14)3-9(15)5-10/h3-5,19H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.156 g/mol  logS: -3.71327  SlogP: 2.90859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102828  Sterimol/B1: 2.22117  Sterimol/B2: 3.08194  Sterimol/B3: 4.96319
  Sterimol/B4: 7.36767  Sterimol/L: 15.1306 
 
 Surface and Volume Properties
  Accessible surface: 527.009  Positive charged surface: 262.574  Negative charged surface: 264.435  Volume: 264
  Hydrophobic surface: 450.265  Hydrophilic surface: 76.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.