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NCID-ZINC01599739

 MMsINC code: MMs02252983
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-/m0/s1

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Potential Energy
Epot(MMFF94)=48.4801 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: 0.208098  Sterimol/B1: 2.21108  Sterimol/B2: 3.58679  Sterimol/B3: 4.26167
  Sterimol/B4: 5.62681  Sterimol/L: 11.0486 
 
 Surface and Volume Properties
  Accessible surface: 388.432  Positive charged surface: 285.639  Negative charged surface: 102.792  Volume: 185
  Hydrophobic surface: 193.738  Hydrophilic surface: 194.694
 
 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.