PUBCHEM-ZINC04654736

MMsINC code: MMs03147291

• Type: Neutral
• Formula: C₂₅H₂₈O₁₁
• SMILES: O1C(C)C(O)C(O)CC1c1ccc2c(c1O)C(=O)C1=C(C3(O)C(O)(CC(O)(CC3=O)C)CC1O)C2=O
• InChI: InChI=1/C25H28O11/c1-9-19(29)12(26)5-14(36-9)10-3-4-11-16(20(10)30)22(32)17-13(27)6-24(34)8-23(2,33)7-15(28)25(24,35)18(17)21(11)31/h3-4,9,12-14,19,26-27,29-30,33-35H,5-8H2,1-2H3/t9-,12-,13-,14-,19-,23+,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=166.795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.488 g/mol
• logS: -3.12707
• SlogP: -0.9243
• Reactive groups: 1

Topological Properties

• Globularity: 0.0957329
• Sterimol/B1: 3.18726
• Sterimol/B2: 3.63218
• Sterimol/B3: 5.90263
• Sterimol/B4: 6.11707
• Sterimol/L: 18.3928

Surface and Volume Properties

• Accessible surface: 697.128
• Positive charged surface: 461.778
• Negative charged surface: 235.35
• Volume: 425.875
• Hydrophobic surface: 341.017
• Hydrophilic surface: 356.111

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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