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IFLAB-ZINC01758230

 MMsINC code: MMs01985470
Type: Neutral
Formula: C7H12Cl3N2+
SMILES:   ClC(Cl)(Cl)C(=[NH2+])N1CCCCC1
InChI:   InChI=1/C7H11Cl3N2/c8-7(9,10)6(11)12-4-2-1-3-5-12/h11H,1-5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.546 g/mol  logS: -2.9954  SlogP: 1.42  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174251  Sterimol/B1: 3.2519  Sterimol/B2: 3.69417  Sterimol/B3: 3.81275
  Sterimol/B4: 3.89013  Sterimol/L: 10.988 
 
 Surface and Volume Properties
  Accessible surface: 380.483  Positive charged surface: 195.747  Negative charged surface: 184.736  Volume: 190.5
  Hydrophobic surface: 168.638  Hydrophilic surface: 211.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01985471
IFLAB-ZINC01758230