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ASINEX-ZINC00208774

 MMsINC code: MMs00092687
Type: Neutral
Formula: C13H21NO3
SMILES:   O1CCN(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/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=51.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.97987  SlogP: 1.05381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111895  Sterimol/B1: 2.10959  Sterimol/B2: 2.52102  Sterimol/B3: 5.32838
  Sterimol/B4: 5.6674  Sterimol/L: 15.1375 
 
 Surface and Volume Properties
  Accessible surface: 498.814  Positive charged surface: 378.44  Negative charged surface: 120.374  Volume: 249.25
  Hydrophobic surface: 396.099  Hydrophilic surface: 102.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00092688
ASINEX-ZINC00208774