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NCID-ZINC00397137

 MMsINC code: MMs02215628
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)C(C(C)C)(C(C)C)C(=O)N
InChI:   InChI=1/C9H17NO3/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H2,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=53.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -2.21128  SlogP: 0.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.55297  Sterimol/B1: 3.02789  Sterimol/B2: 3.91048  Sterimol/B3: 3.92297
  Sterimol/B4: 5.28796  Sterimol/L: 8.94694 
 
 Surface and Volume Properties
  Accessible surface: 358.462  Positive charged surface: 232.186  Negative charged surface: 126.276  Volume: 182.625
  Hydrophobic surface: 161.333  Hydrophilic surface: 197.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02215629
NCID-ZINC00397137