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NCID-ZINC05432087

 MMsINC code: MMs02461231
Type: Neutral
Formula: C20H26O7
SMILES:   O1CC23C4C5(C(CC2OC(=O)CC3C(C)C(O)C14O)C(=CC(=O)C5O)C)C
InChI:   InChI=1/C20H26O7/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/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10-,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)=171.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.421 g/mol  logS: -2.12682  SlogP: 0.1662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197043  Sterimol/B1: 3.39985  Sterimol/B2: 4.46541  Sterimol/B3: 4.74484
  Sterimol/B4: 6.41377  Sterimol/L: 13.0483 
 
 Surface and Volume Properties
  Accessible surface: 517.216  Positive charged surface: 324.386  Negative charged surface: 192.831  Volume: 329.625
  Hydrophobic surface: 271.293  Hydrophilic surface: 245.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.