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PUBCHEM-ZINC02035152

 MMsINC code: MMs02860904
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C(NC(=O)C)(CC)C
InChI:   InChI=1/C7H13NO3/c1-4-7(3,6(10)11)8-5(2)9/h4H2,1-3H3,(H,8,9)(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=29.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.6225  SlogP: 0.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405713  Sterimol/B1: 2.48399  Sterimol/B2: 3.2998  Sterimol/B3: 3.92661
  Sterimol/B4: 5.92289  Sterimol/L: 9.93717 
 
 Surface and Volume Properties
  Accessible surface: 343.037  Positive charged surface: 217.603  Negative charged surface: 125.434  Volume: 154.625
  Hydrophobic surface: 194.744  Hydrophilic surface: 148.293
 
 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


MMs02860905
PUBCHEM-ZINC02035152