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PUBCHEM-ZINC05158270

 MMsINC code: MMs03214549
Type: Neutral
Formula: C21H26O9
SMILES:   O1C2(O)CCC1(\C=C/1\OC(=O)C(=C\1C(OC(=O)C(C)=C)CC2(O)C)COC(=O
)C)C
InChI:   InChI=1/C21H26O9/c1-11(2)17(23)28-15-9-20(5,25)21(26)7-6-19(4,30-21)8-14-16(15)13(18(24)29-14)10-27-12(3)22/h8,15,25-26H,1,6-7,9-10H2,2-5H3/b14-8+/t15-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.43 g/mol  logS: -4.25194  SlogP: 1.1871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303772  Sterimol/B1: 3.6736  Sterimol/B2: 3.88111  Sterimol/B3: 6.52619
  Sterimol/B4: 9.31484  Sterimol/L: 13.851 
 
 Surface and Volume Properties
  Accessible surface: 630.87  Positive charged surface: 373.665  Negative charged surface: 257.205  Volume: 379
  Hydrophobic surface: 376.168  Hydrophilic surface: 254.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.