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PUBCHEM-ZINC03871656

 MMsINC code: MMs03080619
Type: Neutral
Formula: C16H31N3O4
SMILES:   O=C(NC(C(C)(C)C)C(=O)N(C)C)C(CCCC)CN(O)C=O
InChI:   InChI=1/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=90.0475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.441 g/mol  logS: -2.2638  SlogP: 1.2595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133904  Sterimol/B1: 2.07826  Sterimol/B2: 3.93637  Sterimol/B3: 4.70199
  Sterimol/B4: 8.96118  Sterimol/L: 14.4573 
 
 Surface and Volume Properties
  Accessible surface: 600.828  Positive charged surface: 447.323  Negative charged surface: 153.506  Volume: 335.875
  Hydrophobic surface: 396.313  Hydrophilic surface: 204.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.