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ASINEX-ZINC03895789

 MMsINC code: MMs00292357
Type: Ionized
Formula: C15H24NO4+
SMILES:   O1CC[NH+](CCOCCOc2c(OCC1)cccc2)C
InChI:   InChI=1/C15H23NO4/c1-16-6-8-17-10-12-19-14-4-2-3-5-15(14)20-13-11-18-9-7-16/h2-5H,6-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.36 g/mol  logS: -1.79326  SlogP: 0.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121981  Sterimol/B1: 2.23499  Sterimol/B2: 4.85889  Sterimol/B3: 5.5214
  Sterimol/B4: 5.703  Sterimol/L: 12.9775 
 
 Surface and Volume Properties
  Accessible surface: 490.998  Positive charged surface: 417.46  Negative charged surface: 73.5384  Volume: 289.5
  Hydrophobic surface: 446.682  Hydrophilic surface: 44.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00292356
ASINEX-ZINC03895789