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NCID-ZINC01640955

 MMsINC code: MMs02283012
Type: Tautomer
Formula: C11H17NO5
SMILES:   O(C(=O)C(NC(=O)\C=C/C(O)=O)C(C)C)CC
InChI:   InChI=1/C11H17NO5/c1-4-17-11(16)10(7(2)3)12-8(13)5-6-9(14)15/h5-7,10H,4H2,1-3H3,(H,12,13)(H,14,15)/b6-5-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.259 g/mol  logS: -1.7309  SlogP: 0.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496683  Sterimol/B1: 2.54799  Sterimol/B2: 3.66128  Sterimol/B3: 3.77825
  Sterimol/B4: 4.72489  Sterimol/L: 15.3768 
 
 Surface and Volume Properties
  Accessible surface: 470.777  Positive charged surface: 314.892  Negative charged surface: 155.885  Volume: 229.125
  Hydrophobic surface: 271.404  Hydrophilic surface: 199.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02283011
NCID-ZINC01640955