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ENAMINE-ZINC03378490

 MMsINC code: MMs01405395
Type: Neutral
Formula: C10H13ClN+
SMILES:   Clc1ccc(cc1)C([NH3+])C1CC1
InChI:   InChI=1/C10H12ClN/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10H,1-2,12H2/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.674 g/mol  logS: -2.38841  SlogP: 2.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217963  Sterimol/B1: 2.57062  Sterimol/B2: 2.94442  Sterimol/B3: 4.1988
  Sterimol/B4: 4.54833  Sterimol/L: 12.437 
 
 Surface and Volume Properties
  Accessible surface: 391.404  Positive charged surface: 231.2  Negative charged surface: 160.204  Volume: 186.125
  Hydrophobic surface: 295.976  Hydrophilic surface: 95.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01405396
ENAMINE-ZINC03378490