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CHEMBRIDGE-ZINC02824037

 MMsINC code: MMs00720378
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(c1cc(OCCOCC[NH+](C)C)ccc1)c1ccccc1
InChI:   InChI=1/C18H23NO3/c1-19(2)11-12-20-13-14-21-17-9-6-10-18(15-17)22-16-7-4-3-5-8-16/h3-10,15H,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.23411  SlogP: 2.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145066  Sterimol/B1: 2.79434  Sterimol/B2: 4.9635  Sterimol/B3: 5.38737
  Sterimol/B4: 6.51428  Sterimol/L: 14.691 
 
 Surface and Volume Properties
  Accessible surface: 622.234  Positive charged surface: 473.466  Negative charged surface: 148.768  Volume: 318.375
  Hydrophobic surface: 566.81  Hydrophilic surface: 55.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00720377
CHEMBRIDGE-ZINC02824037