NCID-ZINC05808383

MMsINC code: MMs02498442

• 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)=226.977 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: 0.116932
• Sterimol/B1: 3.33592
• Sterimol/B2: 3.40576
• Sterimol/B3: 5.60109
• Sterimol/B4: 6.61493
• Sterimol/L: 19.9134

Surface and Volume Properties

• Accessible surface: 653.815
• Positive charged surface: 397.332
• Negative charged surface: 256.483
• Volume: 427.875
• Hydrophobic surface: 404.66
• Hydrophilic surface: 249.155

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