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PUBCHEM-ZINC06125808

 MMsINC code: MMs03549802
Type: Ionized
Formula: C14H20ClN2O+
SMILES:   Clc1cc(ccc1)\C=C\C(=O)NCCC[NH+](C)C
InChI:   InChI=1/C14H19ClN2O/c1-17(2)10-4-9-16-14(18)8-7-12-5-3-6-13(15)11-12/h3,5-8,11H,4,9-10H2,1-2H3,(H,16,18)/p+1/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.78 g/mol  logS: -2.84639  SlogP: 1.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245792  Sterimol/B1: 2.44697  Sterimol/B2: 3.93156  Sterimol/B3: 4.03454
  Sterimol/B4: 5.41018  Sterimol/L: 18.2336 
 
 Surface and Volume Properties
  Accessible surface: 558.369  Positive charged surface: 370.644  Negative charged surface: 187.725  Volume: 275.625
  Hydrophobic surface: 444.925  Hydrophilic surface: 113.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03549801
PUBCHEM-ZINC06125808