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CHEMBLOCK-ZINC04632268

 MMsINC code: MMs00567355
Type: Tautomer
Formula: C17H18N2O6
SMILES:   O1c2cc(ccc2OC1)C1C2C(=NNC2=O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C17H18N2O6/c1-17(22)6-9-13(15(20)19-18-9)12(14(17)16(21)23-2)8-3-4-10-11(5-8)25-7-24-10/h3-5,12-14,22H,6-7H2,1-2H3,(H,19,20)/t12-,13-,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -2.18558  SlogP: 0.5448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224776  Sterimol/B1: 2.5752  Sterimol/B2: 3.51243  Sterimol/B3: 4.92299
  Sterimol/B4: 6.59213  Sterimol/L: 14.5199 
 
 Surface and Volume Properties
  Accessible surface: 506.741  Positive charged surface: 350.867  Negative charged surface: 155.874  Volume: 289.375
  Hydrophobic surface: 286.895  Hydrophilic surface: 219.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00567354
CHEMBLOCK-ZINC04632268