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CHEMDIV-ZINC02295202

 MMsINC code: MMs00873258
Type: Neutral
Formula: C12H19NO3
SMILES:   O1CCN(CC1)CC#CCC(OC(=O)C)C
InChI:   InChI=1/C12H19NO3/c1-11(16-12(2)14)5-3-4-6-13-7-9-15-10-8-13/h11H,5-10H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=40.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.33281  SlogP: 0.663708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115377  Sterimol/B1: 3.53956  Sterimol/B2: 3.66169  Sterimol/B3: 3.89819
  Sterimol/B4: 5.95327  Sterimol/L: 13.235 
 
 Surface and Volume Properties
  Accessible surface: 473.837  Positive charged surface: 360.371  Negative charged surface: 113.466  Volume: 234
  Hydrophobic surface: 371.301  Hydrophilic surface: 102.536
 
 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


MMs00873259
CHEMDIV-ZINC02295202