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ASINEX-ZINC02296676

 MMsINC code: MMs00268128
Type: Neutral
Formula: C12H17NO8
SMILES:   O1CCN(CC1)C(=O)C(OC(=O)C)C(OC(=O)C)C(O)=O
InChI:   InChI=1/C12H17NO8/c1-7(14)20-9(10(12(17)18)21-8(2)15)11(16)13-3-5-19-6-4-13/h9-10H,3-6H2,1-2H3,(H,17,18)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=54.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.267 g/mol  logS: -0.7755  SlogP: -1.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19004  Sterimol/B1: 3.41585  Sterimol/B2: 3.58725  Sterimol/B3: 4.49415
  Sterimol/B4: 6.87882  Sterimol/L: 11.4314 
 
 Surface and Volume Properties
  Accessible surface: 504.545  Positive charged surface: 326.466  Negative charged surface: 178.079  Volume: 260.125
  Hydrophobic surface: 321.236  Hydrophilic surface: 183.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00268129
ASINEX-ZINC02296676