PUBCHEM-ZINC04097826

MMsINC code: MMs03090625

• Type: Neutral
• Formula: C₃₄H₂₈O₉
• SMILES: o1c2cc(O)ccc2cc1-c1cc(O)c(C2C=C(CC(C2C(=O)c2ccc(O)cc2O)c2ccc(O)cc2O)C)c(O)c1
• InChI: InChI=1/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1

Potential Energy
Epot(MMFF94)=185.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.589 g/mol
• logS: -7.34142
• SlogP: 6.7555
• Reactive groups: 0

Topological Properties

• Globularity: 0.226961
• Sterimol/B1: 2.29754
• Sterimol/B2: 2.48223
• Sterimol/B3: 9.61709
• Sterimol/B4: 11.8031
• Sterimol/L: 18.7231

Surface and Volume Properties

• Accessible surface: 822.695
• Positive charged surface: 519.426
• Negative charged surface: 297.548
• Volume: 519.375
• Hydrophobic surface: 545.37
• Hydrophilic surface: 277.325

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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