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NCID-ZINC01575131

 MMsINC code: MMs02234053
Type: Neutral
Formula: C26H30O9
SMILES:   O1c2c(OC1)cc1-c3c(CC(COC(=O)C)C(Cc1c2)COC(=O)C)cc(OC)c(OC)c3
OC
InChI:   InChI=1/C26H30O9/c1-14(27)32-11-18-6-16-8-21-22(35-13-34-21)10-20(16)24-17(7-19(18)12-33-15(2)28)9-23(29-3)25(30-4)26(24)31-5/h8-10,18-19H,6-7,11-13H2,1-5H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.517 g/mol  logS: -5.12012  SlogP: 3.56524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255725  Sterimol/B1: 2.92733  Sterimol/B2: 3.69777  Sterimol/B3: 6.41779
  Sterimol/B4: 10.5735  Sterimol/L: 14.6581 
 
 Surface and Volume Properties
  Accessible surface: 715.397  Positive charged surface: 537.231  Negative charged surface: 177.241  Volume: 445.125
  Hydrophobic surface: 575.961  Hydrophilic surface: 139.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.