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AURORAFEINCHEMIE-ZINC04083220

 MMsINC code: MMs00467444
Type: Neutral
Formula: C20H24O7
SMILES:   O1CC23C4C5(C(CC2OC(=O)CC3C(=C)C(O)C14O)C(=CC(=O)C5O)C)C
InChI:   InChI=1/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.405 g/mol  logS: -1.90925  SlogP: 0.0863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226711  Sterimol/B1: 2.88223  Sterimol/B2: 4.15214  Sterimol/B3: 4.54298
  Sterimol/B4: 7.08109  Sterimol/L: 12.2048 
 
 Surface and Volume Properties
  Accessible surface: 499.893  Positive charged surface: 298.524  Negative charged surface: 201.369  Volume: 324.875
  Hydrophobic surface: 248.541  Hydrophilic surface: 251.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.