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PUBCHEM-ZINC02494145

 MMsINC code: MMs02889496
Type: Ionized
Formula: C14H23ClNO+
SMILES:   Clc1ccccc1OCCCC[NH+](CC)CC
InChI:   InChI=1/C14H22ClNO/c1-3-16(4-2)11-7-8-12-17-14-10-6-5-9-13(14)15/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.797 g/mol  logS: -3.10101  SlogP: 2.4237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531678  Sterimol/B1: 2.3441  Sterimol/B2: 3.38158  Sterimol/B3: 3.91167
  Sterimol/B4: 6.7349  Sterimol/L: 16.1416 
 
 Surface and Volume Properties
  Accessible surface: 547.335  Positive charged surface: 363.882  Negative charged surface: 183.452  Volume: 277.375
  Hydrophobic surface: 487.433  Hydrophilic surface: 59.902
 
 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:


MMs02889495
PUBCHEM-ZINC02494145