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NCID-ZINC01641144

 MMsINC code: MMs02283161
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(C(=O)NCCC(C)C)C
InChI:   InChI=1/C8H17NO2/c1-6(2)4-5-9-8(11)7(3)10/h6-7,10H,4-5H2,1-3H3,(H,9,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=20.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.4472  SlogP: 0.5295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582559  Sterimol/B1: 2.2336  Sterimol/B2: 2.78565  Sterimol/B3: 3.24918
  Sterimol/B4: 4.78809  Sterimol/L: 12.5219 
 
 Surface and Volume Properties
  Accessible surface: 396.33  Positive charged surface: 280.043  Negative charged surface: 116.288  Volume: 173.75
  Hydrophobic surface: 238.305  Hydrophilic surface: 158.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.