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NCID-ZINC04533609

 MMsINC code: MMs02390150
Type: Tautomer
Formula: C10H15NO3
SMILES:   O=C1\C(=C(/O)\C)\C(=O)NC1C(CC)C
InChI:   InChI=1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/b7-6-/t5-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=44.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.68612  SlogP: 0.932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785442  Sterimol/B1: 2.49471  Sterimol/B2: 3.9413  Sterimol/B3: 4.1752
  Sterimol/B4: 4.43626  Sterimol/L: 12.4317 
 
 Surface and Volume Properties
  Accessible surface: 396.956  Positive charged surface: 256.494  Negative charged surface: 140.462  Volume: 191.5
  Hydrophobic surface: 226.637  Hydrophilic surface: 170.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02390148
NCID-ZINC04533609