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CHEMBRIDGE-ZINC03001986

 MMsINC code: MMs00750379
Type: Ionized
Formula: C17H28NO3+
SMILES:   O(CCOCC[NH+]1CCCCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C17H27NO3/c1-2-20-16-6-8-17(9-7-16)21-15-14-19-13-12-18-10-4-3-5-11-18/h6-9H,2-5,10-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.58314  SlogP: 1.5495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817414  Sterimol/B1: 3.83287  Sterimol/B2: 3.93333  Sterimol/B3: 4.10178
  Sterimol/B4: 6.49567  Sterimol/L: 17.0396 
 
 Surface and Volume Properties
  Accessible surface: 619.334  Positive charged surface: 502.157  Negative charged surface: 117.177  Volume: 317.375
  Hydrophobic surface: 566.282  Hydrophilic surface: 53.052
 
 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:


MMs00750378
CHEMBRIDGE-ZINC03001986