ANALYTICONDISCOVERY-ZINC03839702

MMsINC code: MMs00026737

• Type: Neutral
• Formula: C₂₄H₂₇BrN₂O₆
• SMILES: Brc1cc(ccc1OC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N)C
• InChI: InChI=1/C24H27BrN2O6/c1-13-3-8-20(17(25)9-13)33-21-12-15(11-19(28)22(21)29)24(31)27-18(23(26)30)10-14-4-6-16(32-2)7-5-14/h3-9,12,18-19,21-22,28-29H,10-11H2,1-2H3,(H2,26,30)(H,27,31)/t18-,19+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=131.096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.392 g/mol
• logS: -5.47154
• SlogP: 1.77819
• Reactive groups: 0

Topological Properties

• Globularity: 0.207103
• Sterimol/B1: 2.9752
• Sterimol/B2: 4.37045
• Sterimol/B3: 8.03653
• Sterimol/B4: 8.12733
• Sterimol/L: 17.4805

Surface and Volume Properties

• Accessible surface: 766.101
• Positive charged surface: 447.436
• Negative charged surface: 318.664
• Volume: 444.375
• Hydrophobic surface: 545.077
• Hydrophilic surface: 221.024

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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