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NCID-ZINC05924211

 MMsINC code: MMs02511798
Type: Neutral
Formula: C26H40O8
SMILES:   O1C2C(CC(=O)C(O)(CC\C=C(/CCCC(C)C2OC(=O)C)\C)C)C(O)(CC2OCCC2
)C1=O
InChI:   InChI=1/C26H40O8/c1-16-8-5-10-17(2)22(33-18(3)27)23-20(14-21(28)25(4,30)12-6-9-16)26(31,24(29)34-23)15-19-11-7-13-32-19/h9,17,19-20,22-23,30-31H,5-8,10-15H2,1-4H3/b16-9+/t17-,19+,20+,22+,23+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.598 g/mol  logS: -4.05625  SlogP: 3.0166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148412  Sterimol/B1: 2.10918  Sterimol/B2: 2.96299  Sterimol/B3: 6.30244
  Sterimol/B4: 9.74727  Sterimol/L: 17.4327 
 
 Surface and Volume Properties
  Accessible surface: 684.743  Positive charged surface: 486.809  Negative charged surface: 197.934  Volume: 460.75
  Hydrophobic surface: 523.295  Hydrophilic surface: 161.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.