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CHEMBLOCK-ZINC04753522

 MMsINC code: MMs00577189
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)CCN(C(C)C)CC#C
InChI:   InChI=1/C9H15NO2/c1-4-6-10(8(2)3)7-5-9(11)12/h1,8H,5-7H2,2-3H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=30.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -0.93926  SlogP: 0.804708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181842  Sterimol/B1: 2.40204  Sterimol/B2: 3.05927  Sterimol/B3: 4.16028
  Sterimol/B4: 4.79284  Sterimol/L: 12.5557 
 
 Surface and Volume Properties
  Accessible surface: 381.429  Positive charged surface: 233.869  Negative charged surface: 147.56  Volume: 178.875
  Hydrophobic surface: 226.358  Hydrophilic surface: 155.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.