NCID-ZINC05731951

MMsINC code: MMs02491226

• Type: Neutral
• Formula: C₂₇H₃₀O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(OC2)=O
• InChI: InChI=1/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18-,19+,20-,22+,23+,24+,25-,27+/m0/s1

Potential Energy
Epot(MMFF94)=200.076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.524 g/mol
• logS: -2.77319
• SlogP: 0.0259
• Reactive groups: 0

Topological Properties

• Globularity: 0.218711
• Sterimol/B1: 2.51795
• Sterimol/B2: 6.00311
• Sterimol/B3: 7.64743
• Sterimol/B4: 7.66613
• Sterimol/L: 16.6926

Surface and Volume Properties

• Accessible surface: 743.656
• Positive charged surface: 571.889
• Negative charged surface: 171.768
• Volume: 475.625
• Hydrophobic surface: 432.758
• Hydrophilic surface: 310.898

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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