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ASINEX-ZINC05043672

MMsINC code: MMs00439825

Type: Ionized
Formula: C15H22NO8-
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)/p-1/t8-,9+,10+,11+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=63.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.34 g/mol  logS: -2.36253  SlogP: -1.3609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140419  Sterimol/B1: 2.53692  Sterimol/B2: 3.98462  Sterimol/B3: 5.42512
  Sterimol/B4: 5.59286  Sterimol/L: 15.3824 
 
 Surface and Volume Properties
  Accessible surface: 543.783  Positive charged surface: 337.932  Negative charged surface: 205.852  Volume: 301.125
  Hydrophobic surface: 294.858  Hydrophilic surface: 248.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 2  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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MMs00439824
ASINEX-ZINC05043672