NCID-ZINC04794936

MMsINC code: MMs02406883

• Type: Neutral
• Formula: C₃₅H₃₆O₁₃
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(OC)c(OC)c1)C(OC2)=O
• InChI: InChI=1/C35H36O13/c1-39-23-9-17(10-24(40-2)31(23)41-3)26-18-11-21-22(45-15-44-21)12-19(18)30(20-13-42-33(38)27(20)26)47-35-29(37)28(36)32-25(46-35)14-43-34(48-32)16-7-5-4-6-8-16/h4-12,20,25-30,32,34-37H,13-15H2,1-3H3/t20-,25-,26+,27-,28-,29-,30-,32-,34-,35+/m0/s1

Potential Energy
Epot(MMFF94)=218.015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 664.66 g/mol
• logS: -5.67335
• SlogP: 3.1854
• Reactive groups: 0

Topological Properties

• Globularity: 0.11086
• Sterimol/B1: 2.55768
• Sterimol/B2: 6.27514
• Sterimol/B3: 7.75195
• Sterimol/B4: 7.94213
• Sterimol/L: 22.0014

Surface and Volume Properties

• Accessible surface: 908.471
• Positive charged surface: 667.392
• Negative charged surface: 241.079
• Volume: 583.875
• Hydrophobic surface: 701.988
• Hydrophilic surface: 206.483

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 12
• 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: 2
• Oprea's lead like rule: 0