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PUBCHEM-ZINC06068021

 MMsINC code: MMs03520985
Type: Neutral
Formula: C21H28O7
SMILES:   O1CC2OC(=O)C3C(CCC4=COC1(C)C24O)C1(CC(O)C(O)CC1=CC3)C
InChI:   InChI=1/C21H28O7/c1-19-8-16(23)15(22)7-11(19)3-5-13-14(19)6-4-12-9-26-20(2)21(12,25)17(10-27-20)28-18(13)24/h3,9,13-17,22-23,25H,4-8,10H2,1-2H3/t13-,14+,15-,16-,17-,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.448 g/mol  logS: -1.94679  SlogP: 1.168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894942  Sterimol/B1: 2.27656  Sterimol/B2: 3.99288  Sterimol/B3: 5.25852
  Sterimol/B4: 5.7938  Sterimol/L: 15.6266 
 
 Surface and Volume Properties
  Accessible surface: 547.031  Positive charged surface: 355.912  Negative charged surface: 191.119  Volume: 349.75
  Hydrophobic surface: 321.386  Hydrophilic surface: 225.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.