NCID-ZINC05573522

MMsINC code: MMs02476755

• Type: Neutral
• Formula: C₂₆H₂₆O₁₁
• SMILES: O1CC(O)C(O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C26H26O11/c1-10(27)26(34)7-12-19(16(8-26)37-17-6-13(28)14(29)9-36-17)25(33)21-20(23(12)31)22(30)11-4-3-5-15(35-2)18(11)24(21)32/h3-5,13-14,16-17,28-29,31,33-34H,6-9H2,1-2H3/t13-,14+,16+,17+,26+/m0/s1

Potential Energy
Epot(MMFF94)=175.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.483 g/mol
• logS: -3.81839
• SlogP: 0.76947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0562811
• Sterimol/B1: 2.36079
• Sterimol/B2: 2.98197
• Sterimol/B3: 5.58602
• Sterimol/B4: 10.0761
• Sterimol/L: 17.5473

Surface and Volume Properties

• Accessible surface: 717.862
• Positive charged surface: 503.755
• Negative charged surface: 214.107
• Volume: 439.125
• Hydrophobic surface: 453.197
• Hydrophilic surface: 264.665

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0