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ASINEX-ZINC05018174

 MMsINC code: MMs00437186
Type: Ionized
Formula: C12H20NO3+
SMILES:   O1CC[NH+](CC1)CC#CC(OC(=O)C)(C)C
InChI:   InChI=1/C12H19NO3/c1-11(14)16-12(2,3)5-4-6-13-7-9-15-10-8-13/h6-10H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=35.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.75371  SlogP: -0.753392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116891  Sterimol/B1: 2.01688  Sterimol/B2: 2.95988  Sterimol/B3: 4.25114
  Sterimol/B4: 6.89213  Sterimol/L: 13.5386 
 
 Surface and Volume Properties
  Accessible surface: 493.629  Positive charged surface: 381.751  Negative charged surface: 111.878  Volume: 239.25
  Hydrophobic surface: 372.08  Hydrophilic surface: 121.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00437185
ASINEX-ZINC05018174