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AURORAFEINCHEMIE-ZINC00122765

 MMsINC code: MMs00445883
Type: Neutral
Formula: C10H15ClN+
SMILES:   Clc1ccc(cc1)CC([NH3+])(C)C
InChI:   InChI=1/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.69 g/mol  logS: -2.47559  SlogP: 1.90297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155189  Sterimol/B1: 2.80855  Sterimol/B2: 3.43305  Sterimol/B3: 3.69739
  Sterimol/B4: 3.95196  Sterimol/L: 12.5147 
 
 Surface and Volume Properties
  Accessible surface: 386.378  Positive charged surface: 229.948  Negative charged surface: 156.43  Volume: 193.75
  Hydrophobic surface: 308.482  Hydrophilic surface: 77.896
 
 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


MMs00445884
AURORAFEINCHEMIE-ZINC00122765