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ASINEX-ZINC04908582

 MMsINC code: MMs00402557
Type: Tautomer
Formula: C17H20N2O6
SMILES:   O(C)c1cc(ccc1O)C1C2C(=NNC2=O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C17H20N2O6/c1-17(23)7-9-13(15(21)19-18-9)12(14(17)16(22)25-3)8-4-5-10(20)11(6-8)24-2/h4-6,12-14,20,23H,7H2,1-3H3,(H,19,21)/t12-,13+,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.355 g/mol  logS: -1.91891  SlogP: 0.5303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287268  Sterimol/B1: 2.39521  Sterimol/B2: 2.42609  Sterimol/B3: 6.37125
  Sterimol/B4: 8.10596  Sterimol/L: 12.3636 
 
 Surface and Volume Properties
  Accessible surface: 543.905  Positive charged surface: 389.016  Negative charged surface: 154.889  Volume: 306.5
  Hydrophobic surface: 313.962  Hydrophilic surface: 229.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00402556
ASINEX-ZINC04908582