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PUBCHEM-ZINC05633060

 MMsINC code: MMs03330322
Type: Tautomer
Formula: C16H28N2O5
SMILES:   OC(=O)C(NC(=O)C(N/C(/O)=C\C(=O)C)CC(C)C)CC(C)C
InChI:   InChI=1/C16H28N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h8-10,12-13,17,20H,6-7H2,1-5H3,(H,18,21)(H,22,23)/b14-8+/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=69.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.409 g/mol  logS: -3.2193  SlogP: 1.5946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19009  Sterimol/B1: 2.03878  Sterimol/B2: 4.76863  Sterimol/B3: 4.82563
  Sterimol/B4: 9.20449  Sterimol/L: 15.2363 
 
 Surface and Volume Properties
  Accessible surface: 603.232  Positive charged surface: 405.648  Negative charged surface: 197.583  Volume: 326.625
  Hydrophobic surface: 365.618  Hydrophilic surface: 237.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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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MMs03330321
PUBCHEM-ZINC05633060