PUBCHEM-ZINC04098348

MMsINC code: MMs03090957

• Type: Neutral
• Formula: C₂₅H₃₂O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC/1OC=C(C(OC)=O)C(CC(OCCc2cc(O)c(O)cc2)=O)\C\1=C/C
• InChI: InChI=1/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=154.953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.518 g/mol
• logS: -1.82425
• SlogP: -0.63423
• Reactive groups: 1

Topological Properties

• Globularity: 0.128851
• Sterimol/B1: 2.15524
• Sterimol/B2: 6.84117
• Sterimol/B3: 7.18497
• Sterimol/B4: 8.52404
• Sterimol/L: 16.844

Surface and Volume Properties

• Accessible surface: 788.242
• Positive charged surface: 547.885
• Negative charged surface: 240.357
• Volume: 470.375
• Hydrophobic surface: 490.01
• Hydrophilic surface: 298.232

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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