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ASINEX-ZINC05018174

 MMsINC code: MMs00437185
Type: Neutral
Formula: C12H19NO3
SMILES:   O1CCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.7781  SlogP: 0.663708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870663  Sterimol/B1: 2.23654  Sterimol/B2: 2.9043  Sterimol/B3: 4.08434
  Sterimol/B4: 6.58703  Sterimol/L: 14.2645 
 
 Surface and Volume Properties
  Accessible surface: 485.806  Positive charged surface: 368.635  Negative charged surface: 117.171  Volume: 234.25
  Hydrophobic surface: 382.246  Hydrophilic surface: 103.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00437186
ASINEX-ZINC05018174