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BACHEM-ZINC02584444

 MMsINC code: MMs00484571
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C(N)CC(C)C)CC=C
InChI:   InChI=1/C9H17NO2/c1-4-5-12-9(11)8(10)6-7(2)3/h4,7-8H,1,5-6,10H2,2-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=33.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.74572  SlogP: 1.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117662  Sterimol/B1: 2.442  Sterimol/B2: 2.48518  Sterimol/B3: 4.52433
  Sterimol/B4: 5.51975  Sterimol/L: 12.8971 
 
 Surface and Volume Properties
  Accessible surface: 418.967  Positive charged surface: 286.429  Negative charged surface: 132.538  Volume: 188.625
  Hydrophobic surface: 232.164  Hydrophilic surface: 186.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.