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NCID-ZINC01602743

 MMsINC code: MMs02255522
Type: Neutral
Formula: C9H15NO4
SMILES:   OC(=O)C(NC(=O)C)CC(C(=O)C)C
InChI:   InChI=1/C9H15NO4/c1-5(6(2)11)4-8(9(13)14)10-7(3)12/h5,8H,4H2,1-3H3,(H,10,12)(H,13,14)/t5-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=27.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -0.39048  SlogP: 0.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173946  Sterimol/B1: 1.969  Sterimol/B2: 4.55841  Sterimol/B3: 4.65918
  Sterimol/B4: 5.11627  Sterimol/L: 11.1326 
 
 Surface and Volume Properties
  Accessible surface: 417.857  Positive charged surface: 247.445  Negative charged surface: 170.412  Volume: 193.375
  Hydrophobic surface: 235.632  Hydrophilic surface: 182.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02255523
NCID-ZINC01602743