PUBCHEM-ZINC04098656

MMsINC code: MMs03091144

• Type: Neutral
• Formula: C₂₅H₂₈O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c(cc2c(c1OC)C(=O)c1c(cc(OC)c(OC)c1OC)C2=O)C
• InChI: InChI=1/C25H28O12/c1-9-6-10-14(18(29)15-11(16(10)27)7-12(32-2)22(33-3)24(15)35-5)23(34-4)21(9)37-25-20(31)19(30)17(28)13(8-26)36-25/h6-7,13,17,19-20,25-26,28,30-31H,8H2,1-5H3/t13-,17-,19+,20-,25+/m1/s1

Potential Energy
Epot(MMFF94)=202.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.487 g/mol
• logS: -3.65942
• SlogP: -0.01648
• Reactive groups: 0

Topological Properties

• Globularity: 0.118125
• Sterimol/B1: 2.49718
• Sterimol/B2: 4.00509
• Sterimol/B3: 4.9625
• Sterimol/B4: 8.5117
• Sterimol/L: 18.7472

Surface and Volume Properties

• Accessible surface: 762.668
• Positive charged surface: 612.956
• Negative charged surface: 149.712
• Volume: 453.375
• Hydrophobic surface: 534.803
• Hydrophilic surface: 227.865

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• 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