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CHEMBRIDGE-ZINC04873514

 MMsINC code: MMs00808386
Type: Neutral
Formula: C17H22N2O8
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H22N2O8/c1-9(20)18-13-14(21)15-12(8-24-17(2,3)27-15)26-16(13)25-11-6-4-5-10(7-11)19(22)23/h4-7,12-16,21H,8H2,1-3H3,(H,18,20)/t12-,13+,14+,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.369 g/mol  logS: -3.51959  SlogP: 0.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160819  Sterimol/B1: 2.22681  Sterimol/B2: 3.84196  Sterimol/B3: 5.16222
  Sterimol/B4: 8.24383  Sterimol/L: 15.7397 
 
 Surface and Volume Properties
  Accessible surface: 585.544  Positive charged surface: 345.425  Negative charged surface: 240.119  Volume: 330.875
  Hydrophobic surface: 379.355  Hydrophilic surface: 206.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.