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PUBCHEM-ZINC06072056

 MMsINC code: MMs03524923
Type: Neutral
Formula: C21H24N2O7
SMILES:   O1C(C)C(O)C(O)C(O)C1OCC(O)C(=O)c1ncc(c2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C21H24N2O7/c1-9-7-22-16(15-14(9)11-5-3-4-6-12(11)23-15)18(26)13(24)8-29-21-20(28)19(27)17(25)10(2)30-21/h3-7,10,13,17,19-21,23-25,27-28H,8H2,1-2H3/t10-,13+,17+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -2.71352  SlogP: 0.41222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451576  Sterimol/B1: 2.26362  Sterimol/B2: 2.73055  Sterimol/B3: 4.16045
  Sterimol/B4: 8.30409  Sterimol/L: 18.3061 
 
 Surface and Volume Properties
  Accessible surface: 650.075  Positive charged surface: 420.166  Negative charged surface: 217.986  Volume: 373.875
  Hydrophobic surface: 411.315  Hydrophilic surface: 238.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.