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NCID-ZINC04097632

 MMsINC code: MMs02382619
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-/m0/s1

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Potential Energy
Epot(MMFF94)=47.9542 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: 0.0770937  Sterimol/B1: 2.47367  Sterimol/B2: 3.48639  Sterimol/B3: 4.21111
  Sterimol/B4: 4.46088  Sterimol/L: 12.6284 
 
 Surface and Volume Properties
  Accessible surface: 397.962  Positive charged surface: 257.548  Negative charged surface: 140.414  Volume: 192.875
  Hydrophobic surface: 224.781  Hydrophilic surface: 173.181
 
 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:


MMs02382616
NCID-ZINC04097632