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ASINEX-ZINC06658015

 MMsINC code: MMs00441795
Type: Tautomer
Formula: C9H13ClN+
SMILES:   Clc1ccc(cc1)CCC[NH3+]
InChI:   InChI=1/C9H12ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2,7,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.663 g/mol  logS: -2.02294  SlogP: 1.51447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887398  Sterimol/B1: 2.43821  Sterimol/B2: 2.88545  Sterimol/B3: 3.32631
  Sterimol/B4: 4.85822  Sterimol/L: 13.3718 
 
 Surface and Volume Properties
  Accessible surface: 388.591  Positive charged surface: 247.702  Negative charged surface: 140.889  Volume: 175.25
  Hydrophobic surface: 305.745  Hydrophilic surface: 82.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00441794
ASINEX-ZINC06658015