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FDA-ZINC03830924

 MMsINC code: MMs01726834
Type: Neutral
Formula: C26H27NO9
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C1=O)c
2O)C(=O)C
InChI:   InChI=1/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17+,21-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.5 g/mol  logS: -3.98912  SlogP: 1.11577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089765  Sterimol/B1: 2.18066  Sterimol/B2: 4.12823  Sterimol/B3: 6.73167
  Sterimol/B4: 10.3577  Sterimol/L: 17.7069 
 
 Surface and Volume Properties
  Accessible surface: 722.027  Positive charged surface: 464.764  Negative charged surface: 257.263  Volume: 436.5
  Hydrophobic surface: 433.12  Hydrophilic surface: 288.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  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: 0
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Ions/Tautomers related molecules


MMs01726835
FDA-ZINC03830924