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ASINEX-ZINC05043672

 MMsINC code: MMs00439824
Type: Neutral
Formula: C15H23NO8
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCCC(O)=O)(C)C
InChI:   InChI=1/C15H23NO8/c1-14(2)21-8-9(22-14)11-13(24-15(3,4)23-11)20-10(8)12(19)16-6-5-7(17)18/h8-11,13H,5-6H2,1-4H3,(H,16,19)(H,17,18)/t8-,9+,10+,11+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=168.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.348 g/mol  logS: -2.10208  SlogP: -0.0262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132158  Sterimol/B1: 2.85062  Sterimol/B2: 4.39222  Sterimol/B3: 4.99718
  Sterimol/B4: 5.31077  Sterimol/L: 16.1705 
 
 Surface and Volume Properties
  Accessible surface: 539.337  Positive charged surface: 362.629  Negative charged surface: 176.708  Volume: 295.5
  Hydrophobic surface: 285.626  Hydrophilic surface: 253.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs00439825
ASINEX-ZINC05043672