NCID-ZINC05808385

MMsINC code: MMs02498444

• Type: Neutral
• Formula: C₂₆H₃₂O₉
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C3C4C5(C(O)(CC(OC(=O)C)CC5O)CC3)C(OC4CC12C)=O
• InChI: InChI=1/C26H32O9/c1-13(27)34-15-9-19(28)26-21-17(5-7-24(26,31)10-15)25(32)8-6-16(14-3-4-20(29)33-12-14)23(25,2)11-18(21)35-22(26)30/h3-4,12,15-19,21,28,31-32H,5-11H2,1-2H3/t15-,16-,17+,18-,19+,21-,23+,24-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=229.013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.533 g/mol
• logS: -3.44669
• SlogP: 1.2899
• Reactive groups: 0

Topological Properties

• Globularity: 0.192435
• Sterimol/B1: 3.42509
• Sterimol/B2: 4.68496
• Sterimol/B3: 6.52973
• Sterimol/B4: 6.73132
• Sterimol/L: 16.0051

Surface and Volume Properties

• Accessible surface: 645.783
• Positive charged surface: 393.283
• Negative charged surface: 252.5
• Volume: 427.25
• Hydrophobic surface: 406.388
• Hydrophilic surface: 239.395

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: 0