PUBCHEM-ZINC05273710

MMsINC code: MMs03229146

• Type: Neutral
• Formula: C₂₆H₃₄O₉
• SMILES: O(C(=O)C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1OC(=O)C)COC(=O)C)C2(C)C
• InChI: InChI=1/C26H34O9/c1-12-8-19-24(31,21(12)30)10-17(11-33-14(3)27)9-18-20-23(6,7)26(20,35-16(5)29)22(34-15(4)28)13(2)25(18,19)32/h8-9,13,18-20,22,31-32H,10-11H2,1-7H3/t13-,18-,19-,20-,22+,24+,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=157.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.549 g/mol
• logS: -2.877
• SlogP: 1.6425
• Reactive groups: 1

Topological Properties

• Globularity: 0.143483
• Sterimol/B1: 2.27948
• Sterimol/B2: 5.74811
• Sterimol/B3: 6.2325
• Sterimol/B4: 8.47008
• Sterimol/L: 14.9403

Surface and Volume Properties

• Accessible surface: 709.976
• Positive charged surface: 444.563
• Negative charged surface: 265.414
• Volume: 455.5
• Hydrophobic surface: 515.773
• Hydrophilic surface: 194.203

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0