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PUBCHEM-ZINC05977532

 MMsINC code: MMs03472955
Type: Neutral
Formula: C16H23NO5
SMILES:   O1C2OC(OC2C(O)C1C(O)CNCc1ccccc1)(C)C
InChI:   InChI=1/C16H23NO5/c1-16(2)21-14-12(19)13(20-15(14)22-16)11(18)9-17-8-10-6-4-3-5-7-10/h3-7,11-15,17-19H,8-9H2,1-2H3/t11-,12-,13+,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.362 g/mol  logS: -2.03701  SlogP: 0.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521961  Sterimol/B1: 2.3987  Sterimol/B2: 3.66933  Sterimol/B3: 4.30227
  Sterimol/B4: 5.02111  Sterimol/L: 18.3802 
 
 Surface and Volume Properties
  Accessible surface: 570.239  Positive charged surface: 383.126  Negative charged surface: 187.113  Volume: 295.625
  Hydrophobic surface: 400.777  Hydrophilic surface: 169.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03472956
PUBCHEM-ZINC05977532