PUBCHEM-ZINC04654735

MMsINC code: MMs03147290

• Type: Neutral
• Formula: C₃₁H₃₆O₁₂
• SMILES: O1C(C)C(O)C(O)CC1c1ccc2c(c1O)C(=O)C1=C(C3(OC4OC(C)C(O)CC4)C(O)(CC(O)(CC3=O)C)C=C1)C2=O
• InChI: InChI=1/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3/t13-,14+,18-,19+,20+,22-,25+,29-,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=206.346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.617 g/mol
• logS: -4.67926
• SlogP: 0.7911
• Reactive groups: 1

Topological Properties

• Globularity: 0.108913
• Sterimol/B1: 3.27934
• Sterimol/B2: 4.71103
• Sterimol/B3: 6.36837
• Sterimol/B4: 9.70785
• Sterimol/L: 17.8891

Surface and Volume Properties

• Accessible surface: 795.592
• Positive charged surface: 545.236
• Negative charged surface: 250.355
• Volume: 520.75
• Hydrophobic surface: 451.27
• Hydrophilic surface: 344.322

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 3
• Oprea's lead like rule: 0