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PUBCHEM-ZINC00376824

 MMsINC code: MMs02667292
Type: Ionized
Formula: C12H15ClN+
SMILES:   Cl\C(=C\C[NH+]1Cc2c(C1)cccc2)\C
InChI:   InChI=1/C12H14ClN/c1-10(13)6-7-14-8-11-4-2-3-5-12(11)9-14/h2-6H,7-9H2,1H3/p+1/b10-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.712 g/mol  logS: -2.69835  SlogP: 2.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533143  Sterimol/B1: 2.50337  Sterimol/B2: 3.39566  Sterimol/B3: 4.28083
  Sterimol/B4: 4.75027  Sterimol/L: 14.0321 
 
 Surface and Volume Properties
  Accessible surface: 429.763  Positive charged surface: 267.642  Negative charged surface: 162.121  Volume: 214.625
  Hydrophobic surface: 396.479  Hydrophilic surface: 33.284
 
 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:


MMs02667291
PUBCHEM-ZINC00376824