NCID-ZINC06020088

MMsINC code: MMs02518287

• Type: Neutral
• Formula: C₃₄H₁₈O₁₀
• SMILES: O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1cc(C(O)=O)c(cc1C(O)=O)C=1c2c(OC3=CC(=O)C=CC=13)cc(O)cc2
• InChI: InChI=1/C34H18O10/c35-15-1-5-19-27(9-15)43-28-10-16(36)2-6-20(28)31(19)23-13-26(34(41)42)24(14-25(23)33(39)40)32-21-7-3-17(37)11-29(21)44-30-12-18(38)4-8-22(30)32/h1-14,35,37H,(H,39,40)(H,41,42)

Potential Energy
Epot(MMFF94)=181.509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.508 g/mol
• logS: -9.28632
• SlogP: 4.56298
• Reactive groups: 1

Topological Properties

• Globularity: 0.137202
• Sterimol/B1: 2.85363
• Sterimol/B2: 4.81568
• Sterimol/B3: 6.73851
• Sterimol/B4: 9.72957
• Sterimol/L: 16.6496

Surface and Volume Properties

• Accessible surface: 806.844
• Positive charged surface: 433.252
• Negative charged surface: 368.823
• Volume: 493.625
• Hydrophobic surface: 462.851
• Hydrophilic surface: 343.993

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0