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PUBCHEM-ZINC00157037

 MMsINC code: MMs02635955
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C(NC=O)C(C)(C)C
InChI:   InChI=1/C7H13NO3/c1-7(2,3)5(6(10)11)8-4-9/h4-5H,1-3H3,(H,8,9)(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=37.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.58775  SlogP: 0.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371897  Sterimol/B1: 2.56534  Sterimol/B2: 4.15725  Sterimol/B3: 4.27622
  Sterimol/B4: 4.36883  Sterimol/L: 9.51996 
 
 Surface and Volume Properties
  Accessible surface: 336.016  Positive charged surface: 220.516  Negative charged surface: 115.5  Volume: 155.375
  Hydrophobic surface: 144.732  Hydrophilic surface: 191.284
 
 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


MMs02635956
PUBCHEM-ZINC00157037