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PUBCHEM-ZINC05647802

 MMsINC code: MMs03334607
Type: Neutral
Formula: C19H31N3O6
SMILES:   O1C(C(=O)NC(C(CC)C)C(=O)N2CCCC2C(OC)=O)C1C(=O)NCCC
InChI:   InChI=1/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12+,13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=67.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.472 g/mol  logS: -3.02924  SlogP: -0.0251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.302057  Sterimol/B1: 2.54043  Sterimol/B2: 3.90321  Sterimol/B3: 7.17115
  Sterimol/B4: 9.39228  Sterimol/L: 13.1526 
 
 Surface and Volume Properties
  Accessible surface: 685.591  Positive charged surface: 503.272  Negative charged surface: 182.319  Volume: 382.875
  Hydrophobic surface: 506.476  Hydrophilic surface: 179.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.