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BACHEM-ZINC00399125

 MMsINC code: MMs00482102
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(=O)C(NC(=O)C)CC(C)C)C
InChI:   InChI=1/C9H17NO3/c1-6(2)5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=30.4497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.73806  SlogP: 0.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190418  Sterimol/B1: 2.55311  Sterimol/B2: 3.57267  Sterimol/B3: 4.30162
  Sterimol/B4: 7.08658  Sterimol/L: 11.2292 
 
 Surface and Volume Properties
  Accessible surface: 421.285  Positive charged surface: 299.49  Negative charged surface: 121.796  Volume: 195.25
  Hydrophobic surface: 309.221  Hydrophilic surface: 112.064
 
 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.