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NCID-ZINC05464831

 MMsINC code: MMs02464844
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1N(C(C)C)C(C1)C)C
InChI:   InChI=1/C9H17NO2/c1-6(2)10-7(3)5-8(10)9(11)12-4/h6-8H,5H2,1-4H3/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=53.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.22884  SlogP: 1.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119141  Sterimol/B1: 2.40675  Sterimol/B2: 2.55715  Sterimol/B3: 3.61245
  Sterimol/B4: 6.06998  Sterimol/L: 11.4109 
 
 Surface and Volume Properties
  Accessible surface: 385.998  Positive charged surface: 225.664  Negative charged surface: 85.9074  Volume: 183.75
  Hydrophobic surface: 294.805  Hydrophilic surface: 91.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02464845
NCID-ZINC05464831