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CHEMBRIDGE-ZINC02894749

 MMsINC code: MMs00737516
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(CCOCC[NH+]1CCCC1)c1ccccc1OC
InChI:   InChI=1/C15H23NO3/c1-17-14-6-2-3-7-15(14)19-13-12-18-11-10-16-8-4-5-9-16/h2-3,6-7H,4-5,8-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.05416  SlogP: 0.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147563  Sterimol/B1: 2.44115  Sterimol/B2: 3.15188  Sterimol/B3: 5.6635
  Sterimol/B4: 7.45402  Sterimol/L: 15.3212 
 
 Surface and Volume Properties
  Accessible surface: 559.839  Positive charged surface: 467.367  Negative charged surface: 92.4724  Volume: 282.25
  Hydrophobic surface: 524.243  Hydrophilic surface: 35.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00737515
CHEMBRIDGE-ZINC02894749