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PUBCHEM-ZINC03704305

 MMsINC code: MMs03050460
Type: Ionized
Formula: C11H15ClN+
SMILES:   Clc1cc(ccc1)C1[NH2+]CC(C1)C
InChI:   InChI=1/C11H14ClN/c1-8-5-11(13-7-8)9-3-2-4-10(12)6-9/h2-4,6,8,11,13H,5,7H2,1H3/p+1/t8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.701 g/mol  logS: -2.58943  SlogP: 2.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137511  Sterimol/B1: 2.70095  Sterimol/B2: 4.10036  Sterimol/B3: 4.429
  Sterimol/B4: 4.43534  Sterimol/L: 12.4992 
 
 Surface and Volume Properties
  Accessible surface: 411.752  Positive charged surface: 258.759  Negative charged surface: 152.993  Volume: 198.375
  Hydrophobic surface: 350.093  Hydrophilic surface: 61.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03050459
PUBCHEM-ZINC03704305