NCID-ZINC04972922

MMsINC code: MMs02421691

• Type: Neutral
• Formula: C₂₆H₃₄O₉
• SMILES: O1C=C(C=CC1=O)C1C2(CCC3C(CCC4(O)CC(OC(=O)C)CC(O)C34C=O)C2(O)CC1O)C
• InChI: InChI=1/C26H34O9/c1-14(28)35-16-9-20(30)25(13-27)17-5-7-23(2)22(15-3-4-21(31)34-12-15)19(29)11-26(23,33)18(17)6-8-24(25,32)10-16/h3-4,12-13,16-20,22,29-30,32-33H,5-11H2,1-2H3/t16-,17+,18+,19+,20-,22+,23+,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=345.953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.549 g/mol
• logS: -3.03314
• SlogP: 0.9243
• Reactive groups: 1

Topological Properties

• Globularity: 0.251826
• Sterimol/B1: 4.20504
• Sterimol/B2: 5.06839
• Sterimol/B3: 5.95869
• Sterimol/B4: 6.07199
• Sterimol/L: 15.1878

Surface and Volume Properties

• Accessible surface: 625.665
• Positive charged surface: 412.07
• Negative charged surface: 213.595
• Volume: 430.625
• Hydrophobic surface: 366.547
• Hydrophilic surface: 259.118

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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