NCID-ZINC01557747

MMsINC code: MMs02220861

• Type: Neutral
• Formula: C₂₉H₂₂O₁₁
• SMILES: O1CC23C4C(OC)(C(C2OC(=O)C)C(=O)c2c3c(C1=O)c(O)cc2C)c1c2c(C(OC=C2C4=O)=O)c(O)cc1C
• InChI: InChI=1/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3/t21-,24-,25-,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=306.933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.484 g/mol
• logS: -5.95185
• SlogP: 2.44424
• Reactive groups: 1

Topological Properties

• Globularity: 0.456407
• Sterimol/B1: 2.23002
• Sterimol/B2: 2.57682
• Sterimol/B3: 8.19664
• Sterimol/B4: 10.3204
• Sterimol/L: 14.6136

Surface and Volume Properties

• Accessible surface: 669.841
• Positive charged surface: 386.966
• Negative charged surface: 282.875
• Volume: 446.75
• Hydrophobic surface: 406.569
• Hydrophilic surface: 263.272

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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: 2
• Oprea's lead like rule: 0