NCID-ZINC05521452

MMsINC code: MMs02470503

• Type: Neutral
• Formula: C₃₀H₃₄O₁₃
• SMILES: O1C2C(OC(OC2)C)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(OC)c(OC)c1)C(OC2)=O
• InChI: InChI=1/C30H34O13/c1-12-37-10-21-28(41-12)24(31)25(32)30(42-21)43-26-15-8-18-17(39-11-40-18)7-14(15)22(23-16(26)9-38-29(23)33)13-5-19(34-2)27(36-4)20(6-13)35-3/h5-8,12,16,21-26,28,30-32H,9-11H2,1-4H3/t12-,16+,21+,22+,23+,24-,25+,26-,28-,30+/m1/s1

Potential Energy
Epot(MMFF94)=197.262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.589 g/mol
• logS: -4.23266
• SlogP: 1.7371
• Reactive groups: 0

Topological Properties

• Globularity: 0.177721
• Sterimol/B1: 4.5555
• Sterimol/B2: 5.20274
• Sterimol/B3: 5.51874
• Sterimol/B4: 8.21744
• Sterimol/L: 19.663

Surface and Volume Properties

• Accessible surface: 805.776
• Positive charged surface: 638.57
• Negative charged surface: 167.206
• Volume: 523.375
• Hydrophobic surface: 577.421
• Hydrophilic surface: 228.355

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