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IFLAB-ZINC04159862

 MMsINC code: MMs02022993
Type: Neutral
Formula: C12H16N2O6
SMILES:   O1C(C2OC(OC2C1N1C=CC(=O)NC1=O)(C)C)CO
InChI:   InChI=1/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.268 g/mol  logS: -1.42123  SlogP: -0.7108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252021  Sterimol/B1: 3.15721  Sterimol/B2: 3.76378  Sterimol/B3: 4.11779
  Sterimol/B4: 7.97542  Sterimol/L: 12.0159 
 
 Surface and Volume Properties
  Accessible surface: 468.272  Positive charged surface: 299.376  Negative charged surface: 168.897  Volume: 242.125
  Hydrophobic surface: 237.286  Hydrophilic surface: 230.986
 
 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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Ions/Tautomers related molecules: no related molecules available.