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CHEMDIV-ZINC00243828

 MMsINC code: MMs00845519
Type: Neutral
Formula: C7H15NO3
SMILES:   OC(C(CO)(C)C)C(=O)NC
InChI:   InChI=1/C7H15NO3/c1-7(2,4-9)5(10)6(11)8-3/h5,9-10H,4H2,1-3H3,(H,8,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=39.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.03666  SlogP: -0.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321824  Sterimol/B1: 2.30299  Sterimol/B2: 2.56413  Sterimol/B3: 4.79555
  Sterimol/B4: 5.47506  Sterimol/L: 10.0069 
 
 Surface and Volume Properties
  Accessible surface: 344.271  Positive charged surface: 258.926  Negative charged surface: 85.3446  Volume: 160.625
  Hydrophobic surface: 192.473  Hydrophilic surface: 151.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.