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PUBCHEM-ZINC06159332

 MMsINC code: MMs03570454
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-/m0/s1

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Potential Energy
Epot(MMFF94)=37.4189 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: 0.371781  Sterimol/B1: 1.969  Sterimol/B2: 3.50211  Sterimol/B3: 4.75337
  Sterimol/B4: 5.14212  Sterimol/L: 9.52043 
 
 Surface and Volume Properties
  Accessible surface: 336.354  Positive charged surface: 220.135  Negative charged surface: 116.219  Volume: 155.25
  Hydrophobic surface: 144.848  Hydrophilic surface: 191.506
 
 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


MMs03570455
PUBCHEM-ZINC06159332