SIAL-ZINC04820544

MMsINC code: MMs03925975

• Type: Neutral
• Formula: C₂₄H₂₂BrNO₉
• SMILES: Brc1cc2cc(C(=O)Nc3ccccc3OC)c(OC3OC(C(O)=O)C(O)C(O)C3O)cc2cc1
• InChI: InChI=1/C24H22BrNO9/c1-33-16-5-3-2-4-15(16)26-22(30)14-9-12-8-13(25)7-6-11(12)10-17(14)34-24-20(29)18(27)19(28)21(35-24)23(31)32/h2-10,18-21,24,27-29H,1H3,(H,26,30)(H,31,32)/t18-,19+,20+,21-,24+/m1/s1

Potential Energy
Epot(MMFF94)=173.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.342 g/mol
• logS: -5.98433
• SlogP: 2.1342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663111
• Sterimol/B1: 3.44662
• Sterimol/B2: 4.98358
• Sterimol/B3: 6.12698
• Sterimol/B4: 9.1797
• Sterimol/L: 17.5278

Surface and Volume Properties

• Accessible surface: 769.752
• Positive charged surface: 427.239
• Negative charged surface: 331.671
• Volume: 435.75
• Hydrophobic surface: 534.921
• Hydrophilic surface: 234.831

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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