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NCID-ZINC04990500

 MMsINC code: MMs02424600
Type: Neutral
Formula: C22H27NO11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)c2ccc(OC)cc2)C1OC(=
O)C
InChI:   InChI=1/C22H27NO11/c1-11(24)30-10-17-19(31-12(2)25)20(32-13(3)26)18(22(34-17)33-14(4)27)23-21(28)15-6-8-16(29-5)9-7-15/h6-9,17-20,22H,10H2,1-5H3,(H,23,28)/t17-,18+,19-,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.454 g/mol  logS: -3.41572  SlogP: 0.5081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36789  Sterimol/B1: 2.77272  Sterimol/B2: 3.42775  Sterimol/B3: 7.57296
  Sterimol/B4: 10.7406  Sterimol/L: 15.6719 
 
 Surface and Volume Properties
  Accessible surface: 779.665  Positive charged surface: 496.686  Negative charged surface: 282.979  Volume: 428.875
  Hydrophobic surface: 609.846  Hydrophilic surface: 169.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.