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PUBCHEM-ZINC03871657

 MMsINC code: MMs03080620
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+/m0/s1

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Potential Energy
Epot(MMFF94)=92.404 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: 0.12002  Sterimol/B1: 3.94797  Sterimol/B2: 4.5363  Sterimol/B3: 4.68431
  Sterimol/B4: 5.62402  Sterimol/L: 16.4806 
 
 Surface and Volume Properties
  Accessible surface: 583.551  Positive charged surface: 441.736  Negative charged surface: 141.816  Volume: 337.375
  Hydrophobic surface: 412.104  Hydrophilic surface: 171.447
 
 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.