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ASINEX-ZINC05019367

 MMsINC code: MMs00437704
Type: Neutral
Formula: C12H15Cl2NO
SMILES:   Clc1c(cccc1Cl)CNCC1OCCC1
InChI:   InChI=1/C12H15Cl2NO/c13-11-5-1-3-9(12(11)14)7-15-8-10-4-2-6-16-10/h1,3,5,10,15H,2,4,6-8H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.164 g/mol  logS: -3.28898  SlogP: 3.5284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920834  Sterimol/B1: 2.43893  Sterimol/B2: 3.30092  Sterimol/B3: 4.0639
  Sterimol/B4: 6.01549  Sterimol/L: 14.371 
 
 Surface and Volume Properties
  Accessible surface: 476.355  Positive charged surface: 284.57  Negative charged surface: 191.785  Volume: 237
  Hydrophobic surface: 449.775  Hydrophilic surface: 26.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00437705
ASINEX-ZINC05019367