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ASINEX-ZINC02296674

 MMsINC code: MMs00268125
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-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0083 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: 0.239207  Sterimol/B1: 2.4966  Sterimol/B2: 3.53723  Sterimol/B3: 5.32582
  Sterimol/B4: 8.72093  Sterimol/L: 12.4359 
 
 Surface and Volume Properties
  Accessible surface: 519.194  Positive charged surface: 320.867  Negative charged surface: 198.327  Volume: 261.125
  Hydrophobic surface: 342.908  Hydrophilic surface: 176.286
 
 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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MMs00268124
ASINEX-ZINC02296674