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ASINEX-ZINC02296675

MMsINC code: MMs00268127

Type: Ionized
Formula: C12H16NO8-
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)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=47.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.259 g/mol  logS: -1.03595  SlogP: -2.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174  Sterimol/B1: 3.17849  Sterimol/B2: 4.23178  Sterimol/B3: 4.27565
  Sterimol/B4: 6.15076  Sterimol/L: 11.9228 
 
 Surface and Volume Properties
  Accessible surface: 486.395  Positive charged surface: 289.094  Negative charged surface: 197.301  Volume: 261.125
  Hydrophobic surface: 306.712  Hydrophilic surface: 179.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs00268126
ASINEX-ZINC02296675