NCID-ZINC05836616

MMsINC code: MMs02504745

• Type: Neutral
• Formula: C₃₁H₃₄O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)ccc1C=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)23-19(34)12-21-17(9-10-31(3,4)42-21)29(23)41-28(18)16-8-6-15(33)11-20(16)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)=209.594 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: 0.277777
• Sterimol/B1: 4.28767
• Sterimol/B2: 4.74639
• Sterimol/B3: 6.49559
• Sterimol/B4: 10.9599
• Sterimol/L: 16.1583

Surface and Volume Properties

• Accessible surface: 845.768
• Positive charged surface: 596.91
• Negative charged surface: 248.858
• Volume: 528
• Hydrophobic surface: 544.39
• Hydrophilic surface: 301.378

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