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NCID-ZINC01599511

 MMsINC code: MMs02252787
Type: Ionized
Formula: C12H15Cl5NO+
SMILES:   Clc1c(OCC[NH+](CC)CC)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C12H14Cl5NO/c1-3-18(4-2)5-6-19-12-10(16)8(14)7(13)9(15)11(12)17/h3-6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.523 g/mol  logS: -5.63463  SlogP: 4.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22407  Sterimol/B1: 2.26764  Sterimol/B2: 3.94522  Sterimol/B3: 6.35559
  Sterimol/B4: 6.6051  Sterimol/L: 13.4208 
 
 Surface and Volume Properties
  Accessible surface: 523.969  Positive charged surface: 237.374  Negative charged surface: 286.595  Volume: 298.625
  Hydrophobic surface: 465.265  Hydrophilic surface: 58.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02252786
NCID-ZINC01599511