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PUBCHEM-ZINC03705649

 MMsINC code: MMs03051419
Type: Neutral
Formula: C8H8Cl3N
SMILES:   Clc1c(Cl)c(Cl)ccc1C(N)C
InChI:   InChI=1/C8H8Cl3N/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-4H,12H2,1H3/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.518 g/mol  logS: -3.57988  SlogP: 3.762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134064  Sterimol/B1: 2.26956  Sterimol/B2: 3.82184  Sterimol/B3: 4.05585
  Sterimol/B4: 4.44946  Sterimol/L: 11.1619 
 
 Surface and Volume Properties
  Accessible surface: 380.16  Positive charged surface: 155.162  Negative charged surface: 224.998  Volume: 183.125
  Hydrophobic surface: 305.129  Hydrophilic surface: 75.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03051420
PUBCHEM-ZINC03705649