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PUBCHEM-ZINC03622101

 MMsINC code: MMs03024543
Type: Neutral
Formula: C10H14ClN
SMILES:   Clc1cc(ccc1)C(C(N)C)C
InChI:   InChI=1/C10H14ClN/c1-7(8(2)12)9-4-3-5-10(11)6-9/h3-8H,12H2,1-2H3/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.682 g/mol  logS: -2.37454  SlogP: 2.7907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234561  Sterimol/B1: 2.38972  Sterimol/B2: 2.48314  Sterimol/B3: 5.01895
  Sterimol/B4: 5.29988  Sterimol/L: 11.0759 
 
 Surface and Volume Properties
  Accessible surface: 387.278  Positive charged surface: 217.452  Negative charged surface: 169.826  Volume: 188.75
  Hydrophobic surface: 298.92  Hydrophilic surface: 88.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03024544
PUBCHEM-ZINC03622101