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PUBCHEM-ZINC01997384

 MMsINC code: MMs02840055
Type: Ionized
Formula: C12H20ClN2O2+
SMILES:   Clc1cc(N)cc(OC)c1OCCC[NH+](C)C
InChI:   InChI=1/C12H19ClN2O2/c1-15(2)5-4-6-17-12-10(13)7-9(14)8-11(12)16-3/h7-8H,4-6,14H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=55.1565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.757 g/mol  logS: -2.01608  SlogP: 0.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580856  Sterimol/B1: 2.43486  Sterimol/B2: 4.42177  Sterimol/B3: 4.93652
  Sterimol/B4: 5.38604  Sterimol/L: 15.0519 
 
 Surface and Volume Properties
  Accessible surface: 514.156  Positive charged surface: 407.564  Negative charged surface: 106.592  Volume: 258.5
  Hydrophobic surface: 383.803  Hydrophilic surface: 130.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02840054
PUBCHEM-ZINC01997384