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CHEMDIV-ZINC02295201

 MMsINC code: MMs00873256
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-/m0/s1

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Potential Energy
Epot(MMFF94)=40.3422 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: 0.121236  Sterimol/B1: 2.54747  Sterimol/B2: 3.06814  Sterimol/B3: 4.41909
  Sterimol/B4: 6.66387  Sterimol/L: 12.9207 
 
 Surface and Volume Properties
  Accessible surface: 496.126  Positive charged surface: 382.74  Negative charged surface: 113.386  Volume: 236.875
  Hydrophobic surface: 393.444  Hydrophilic surface: 102.682
 
 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


MMs00873257
CHEMDIV-ZINC02295201