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ASINEX-ZINC00208774

 MMsINC code: MMs00092688
Type: Ionized
Formula: C13H22NO3+
SMILES:   O1CC[NH+](CC1)CC#CC(OC(=O)C)(CC)C
InChI:   InChI=1/C13H21NO3/c1-4-13(3,17-12(2)15)6-5-7-14-8-10-16-11-9-14/h4,7-11H2,1-3H3/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=36.4379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -1.95548  SlogP: -0.363292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127794  Sterimol/B1: 2.44253  Sterimol/B2: 2.56749  Sterimol/B3: 5.36918
  Sterimol/B4: 5.92542  Sterimol/L: 15.2771 
 
 Surface and Volume Properties
  Accessible surface: 508.262  Positive charged surface: 391.131  Negative charged surface: 117.131  Volume: 257.5
  Hydrophobic surface: 389.083  Hydrophilic surface: 119.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00092687
ASINEX-ZINC00208774