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IBS-ZINC02097413

 MMsINC code: MMs01783965
Type: Neutral
Formula: C18H18N2O8
SMILES:   O(C(=O)c1cccnc1)C1C(O)C(O)C(OC(=O)c2cccnc2)C(O)C1O
InChI:   InChI=1/C18H18N2O8/c21-11-13(23)16(28-18(26)10-4-2-6-20-8-10)14(24)12(22)15(11)27-17(25)9-3-1-5-19-7-9/h1-8,11-16,21-24H/t11-,12-,13-,14+,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.348 g/mol  logS: -0.76508  SlogP: -1.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121484  Sterimol/B1: 3.80431  Sterimol/B2: 4.33596  Sterimol/B3: 5.24682
  Sterimol/B4: 6.07922  Sterimol/L: 17.5838 
 
 Surface and Volume Properties
  Accessible surface: 605.716  Positive charged surface: 428.183  Negative charged surface: 177.533  Volume: 335.5
  Hydrophobic surface: 394.571  Hydrophilic surface: 211.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.