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OAKWOOD-ZINC02515943

 MMsINC code: MMs02544145
Type: Neutral
Formula: C8H11ClN+
SMILES:   Clc1cccc(C[NH3+])c1C
InChI:   InChI=1/C8H10ClN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,5,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.636 g/mol  logS: -1.92017  SlogP: 1.65672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111603  Sterimol/B1: 2.15687  Sterimol/B2: 2.50503  Sterimol/B3: 2.77516
  Sterimol/B4: 6.2535  Sterimol/L: 9.90768 
 
 Surface and Volume Properties
  Accessible surface: 339.425  Positive charged surface: 206.642  Negative charged surface: 132.783  Volume: 156.75
  Hydrophobic surface: 266.188  Hydrophilic surface: 73.237
 
 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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Ions/Tautomers related molecules


MMs02544146
OAKWOOD-ZINC02515943