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NCID-ZINC05352327

 MMsINC code: MMs02454284
Type: Neutral
Formula: C21H26O10
SMILES:   O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(C(CC3OC(=O)C4O)C(C)C(=O)C(O)
=C1)C
InChI:   InChI=1/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h5,7-8,10,12-16,22,24-26H,4,6H2,1-3H3/t7-,8-,10-,12+,13+,14-,15-,16+,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.429 g/mol  logS: -1.93439  SlogP: -1.1442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130082  Sterimol/B1: 2.64302  Sterimol/B2: 4.33656  Sterimol/B3: 4.77084
  Sterimol/B4: 6.67603  Sterimol/L: 15.5503 
 
 Surface and Volume Properties
  Accessible surface: 579.818  Positive charged surface: 403.775  Negative charged surface: 176.043  Volume: 365.5
  Hydrophobic surface: 289.483  Hydrophilic surface: 290.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 11
 
 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.