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IBS-ZINC04981279

 MMsINC code: MMs01910113
Type: Tautomer
Formula: C13H15Cl2N
SMILES:   ClC(Cl)=CC(N1CCCC1)c1ccccc1
InChI:   InChI=1/C13H15Cl2N/c14-13(15)10-12(16-8-4-5-9-16)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.176 g/mol  logS: -3.9666  SlogP: 4.3469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189377  Sterimol/B1: 3.24169  Sterimol/B2: 3.32696  Sterimol/B3: 3.72169
  Sterimol/B4: 7.67065  Sterimol/L: 11.994 
 
 Surface and Volume Properties
  Accessible surface: 462.447  Positive charged surface: 243.851  Negative charged surface: 218.596  Volume: 243.125
  Hydrophobic surface: 455.641  Hydrophilic surface: 6.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01910112
IBS-ZINC04981279