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PUBCHEM-ZINC05763251

MMsINC code: MMs03376554

Type: Ionized
Formula: C13H13ClN+
SMILES:   Clc1cc(ccc1)-c1cc(ccc1)C[NH3+]
InChI:   InChI=1/C13H12ClN/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-8H,9,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.707 g/mol  logS: -4.18608  SlogP: 3.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06987  Sterimol/B1: 2.45973  Sterimol/B2: 2.63624  Sterimol/B3: 3.88191
  Sterimol/B4: 7.36441  Sterimol/L: 12.5083 
 
 Surface and Volume Properties
  Accessible surface: 447.148  Positive charged surface: 254.577  Negative charged surface: 188.307  Volume: 218.5
  Hydrophobic surface: 367.471  Hydrophilic surface: 79.677
 
 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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MMs03376553
PUBCHEM-ZINC05763251