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NCID-ZINC01599511

 MMsINC code: MMs02252786
Type: Neutral
Formula: C12H14Cl5NO
SMILES:   Clc1c(OCCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.515 g/mol  logS: -5.65902  SlogP: 5.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104856  Sterimol/B1: 2.68236  Sterimol/B2: 3.42151  Sterimol/B3: 4.98199
  Sterimol/B4: 5.4392  Sterimol/L: 15.1359 
 
 Surface and Volume Properties
  Accessible surface: 524.503  Positive charged surface: 233.614  Negative charged surface: 290.889  Volume: 289.875
  Hydrophobic surface: 482.074  Hydrophilic surface: 42.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02252787
NCID-ZINC01599511