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PUBCHEM-ZINC05714998

 MMsINC code: MMs03356516
Type: Neutral
Formula: C8H17NO4
SMILES:   OC(C(CO)(C)C)C(=O)NCCO
InChI:   InChI=1/C8H17NO4/c1-8(2,5-11)6(12)7(13)9-3-4-10/h6,10-12H,3-5H2,1-2H3,(H,9,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.227 g/mol  logS: 0.2392  SlogP: -1.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19642  Sterimol/B1: 2.55841  Sterimol/B2: 3.42982  Sterimol/B3: 4.3616
  Sterimol/B4: 4.9443  Sterimol/L: 11.2799 
 
 Surface and Volume Properties
  Accessible surface: 389.989  Positive charged surface: 295.491  Negative charged surface: 94.4975  Volume: 184.75
  Hydrophobic surface: 201.656  Hydrophilic surface: 188.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.