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PUBCHEM-ZINC05977530

 MMsINC code: MMs03472952
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)=82.5727 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: 0.0513684  Sterimol/B1: 2.16669  Sterimol/B2: 3.19779  Sterimol/B3: 3.35412
  Sterimol/B4: 7.66092  Sterimol/L: 16.8305 
 
 Surface and Volume Properties
  Accessible surface: 563.638  Positive charged surface: 379.048  Negative charged surface: 184.59  Volume: 298.25
  Hydrophobic surface: 406.387  Hydrophilic surface: 157.251
 
 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


MMs03472953
PUBCHEM-ZINC05977530