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ACROSORGANICS-ZINC01675290

 MMsINC code: MMs00010622
Type: Tautomer
Formula: C8H10ClN
SMILES:   Clc1ccc(cc1)C(N)C
InChI:   InChI=1/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.628 g/mol  logS: -2.1113  SlogP: 2.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126461  Sterimol/B1: 2.06615  Sterimol/B2: 3.3295  Sterimol/B3: 4.13887
  Sterimol/B4: 4.17625  Sterimol/L: 11.1895 
 
 Surface and Volume Properties
  Accessible surface: 342.371  Positive charged surface: 176.632  Negative charged surface: 165.739  Volume: 153.875
  Hydrophobic surface: 267.462  Hydrophilic surface: 74.909
 
 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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Parent related molecule:


MMs00010621
ACROSORGANICS-ZINC01675290