NCID-ZINC05759369

MMsINC code: MMs02495349

• Type: Neutral
• Formula: C₂₇H₃₀O₁₆
• SMILES: O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1=C(Oc2c(ccc(O)c2)C1=O)c1ccc(O)c(O)c1O
• InChI: InChI=1/C27H30O16/c1-8-15(31)20(36)22(38)26(39-8)43-25-21(37)19(35)14(7-28)41-27(25)42-24-17(33)10-3-2-9(29)6-13(10)40-23(24)11-4-5-12(30)18(34)16(11)32/h2-6,8,14-15,19-22,25-32,34-38H,7H2,1H3/t8-,14-,15-,19+,20-,21+,22-,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=254.552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.521 g/mol
• logS: -2.78613
• SlogP: -1.8788
• Reactive groups: 1

Topological Properties

• Globularity: 0.30227
• Sterimol/B1: 5.05305
• Sterimol/B2: 5.43389
• Sterimol/B3: 5.59901
• Sterimol/B4: 8.00569
• Sterimol/L: 17.5683

Surface and Volume Properties

• Accessible surface: 810.939
• Positive charged surface: 567.08
• Negative charged surface: 243.859
• Volume: 500
• Hydrophobic surface: 363.348
• Hydrophilic surface: 447.591

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0