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CHEMBRIDGE-ZINC02901485

 MMsINC code: MMs00739131
Type: Ionized
Formula: C13H21ClNO+
SMILES:   Clc1ccccc1OCCC[NH2+]C(C)(C)C
InChI:   InChI=1/C13H20ClNO/c1-13(2,3)15-9-6-10-16-12-8-5-4-7-11(12)14/h4-5,7-8,15H,6,9-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.77 g/mol  logS: -3.0955  SlogP: 2.4708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452123  Sterimol/B1: 2.39002  Sterimol/B2: 3.05479  Sterimol/B3: 4.91718
  Sterimol/B4: 5.93198  Sterimol/L: 16.2344 
 
 Surface and Volume Properties
  Accessible surface: 511.081  Positive charged surface: 326.559  Negative charged surface: 184.522  Volume: 257.25
  Hydrophobic surface: 442.876  Hydrophilic surface: 68.205
 
 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:


MMs00739130
CHEMBRIDGE-ZINC02901485