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CHEMBRIDGE-ZINC03003856

 MMsINC code: MMs00751739
Type: Ionized
Formula: C13H21ClNO+
SMILES:   Clc1ccc(OCC[NH+](CCCC)C)cc1
InChI:   InChI=1/C13H20ClNO/c1-3-4-9-15(2)10-11-16-13-7-5-12(14)6-8-13/h5-8H,3-4,9-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.77 g/mol  logS: -3.08725  SlogP: 2.0336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15249  Sterimol/B1: 2.18866  Sterimol/B2: 3.36341  Sterimol/B3: 3.77752
  Sterimol/B4: 7.71167  Sterimol/L: 13.9201 
 
 Surface and Volume Properties
  Accessible surface: 512.409  Positive charged surface: 346.795  Negative charged surface: 165.614  Volume: 256.25
  Hydrophobic surface: 455.904  Hydrophilic surface: 56.505
 
 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:


MMs00751738
CHEMBRIDGE-ZINC03003856