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NCID-ZINC01718318

 MMsINC code: MMs02343697
Type: Ionized
Formula: C12H19ClNO+
SMILES:   ClCC[NH+](Cc1ccc(OC)cc1)CC
InChI:   InChI=1/C12H18ClNO/c1-3-14(9-8-13)10-11-4-6-12(15-2)7-5-11/h4-7H,3,8-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.743 g/mol  logS: -2.37481  SlogP: 1.6052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113527  Sterimol/B1: 2.27087  Sterimol/B2: 3.14026  Sterimol/B3: 3.87718
  Sterimol/B4: 7.77899  Sterimol/L: 13.9061 
 
 Surface and Volume Properties
  Accessible surface: 478.209  Positive charged surface: 320.01  Negative charged surface: 158.199  Volume: 237.75
  Hydrophobic surface: 362.397  Hydrophilic surface: 115.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02343696
NCID-ZINC01718318