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IBS-ZINC04062038

 MMsINC code: MMs01877869
Type: Neutral
Formula: C9H13NO4
SMILES:   O=C1NC(C)C(C(=O)C)C1CC(O)=O
InChI:   InChI=1/C9H13NO4/c1-4-8(5(2)11)6(3-7(12)13)9(14)10-4/h4,6,8H,3H2,1-2H3,(H,10,14)(H,12,13)/t4-,6+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=23.6379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.206 g/mol  logS: 0.03141  SlogP: -0.1992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141153  Sterimol/B1: 2.97202  Sterimol/B2: 3.44919  Sterimol/B3: 3.48796
  Sterimol/B4: 5.36164  Sterimol/L: 11.2561 
 
 Surface and Volume Properties
  Accessible surface: 374.666  Positive charged surface: 243.045  Negative charged surface: 131.621  Volume: 179.375
  Hydrophobic surface: 186.016  Hydrophilic surface: 188.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01877870
IBS-ZINC04062038