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PUBCHEM-ZINC05915676

 MMsINC code: MMs03442426
Type: Neutral
Formula: C17H22Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)NN=C1CCC(CC1)C
InChI:   InChI=1/C17H22Cl2N2O2/c1-12-4-7-14(8-5-12)20-21-17(22)3-2-10-23-16-9-6-13(18)11-15(16)19/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,21,22)/b20-14-/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.281 g/mol  logS: -5.0448  SlogP: 4.8347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212948  Sterimol/B1: 2.49649  Sterimol/B2: 3.01348  Sterimol/B3: 4.43497
  Sterimol/B4: 5.96776  Sterimol/L: 21.4734 
 
 Surface and Volume Properties
  Accessible surface: 647.423  Positive charged surface: 367.112  Negative charged surface: 280.311  Volume: 332
  Hydrophobic surface: 559.434  Hydrophilic surface: 87.989
 
 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.