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IFLAB-ZINC03961386

 MMsINC code: MMs02007314
Type: Neutral
Formula: C17H15Cl3N2O3
SMILES:   Clc1c(cc(OCC(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1C)C
InChI:   InChI=1/C17H15Cl3N2O3/c1-9-5-12(6-10(2)16(9)20)25-8-15(23)21-22-17(24)13-4-3-11(18)7-14(13)19/h3-7H,8H2,1-2H3,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.677 g/mol  logS: -6.18403  SlogP: 4.10364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433139  Sterimol/B1: 2.36472  Sterimol/B2: 2.51038  Sterimol/B3: 2.51196
  Sterimol/B4: 7.18194  Sterimol/L: 21.0932 
 
 Surface and Volume Properties
  Accessible surface: 640.555  Positive charged surface: 281.054  Negative charged surface: 359.501  Volume: 335.25
  Hydrophobic surface: 536.043  Hydrophilic surface: 104.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.