NCID-ZINC05836594

MMsINC code: MMs02504739

• Type: Neutral
• Formula: C₃₁H₃₄O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c(cc1)C=1Oc2c(C(=O)C=1CC=C(C)C)c(O)cc1OC(C=Cc12)(C)C
• InChI: InChI=1/C31H34O11/c1-14(2)5-7-18-24(35)23-20(34)12-21-17(9-10-31(3,4)42-21)29(23)41-28(18)16-8-6-15(11-19(16)33)39-30-27(38)26(37)25(36)22(13-32)40-30/h5-6,8-12,22,25-27,30,32-34,36-38H,7,13H2,1-4H3/t22-,25+,26+,27-,30-/m0/s1

Potential Energy
Epot(MMFF94)=202.132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.602 g/mol
• logS: -6.24548
• SlogP: 2.8034
• Reactive groups: 1

Topological Properties

• Globularity: 0.0916377
• Sterimol/B1: 2.54382
• Sterimol/B2: 3.74382
• Sterimol/B3: 5.51669
• Sterimol/B4: 11.8039
• Sterimol/L: 20.4151

Surface and Volume Properties

• Accessible surface: 879.202
• Positive charged surface: 613.449
• Negative charged surface: 265.754
• Volume: 526.5
• Hydrophobic surface: 548.599
• Hydrophilic surface: 330.603

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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