CHEMBRIDGE-ZINC02956006

MMsINC code: MMs00743447

• Type: Neutral
• Formula: C₂₇H₂₅BrN₂O₆
• SMILES: Brc1ccccc1C(=O)N\C(=C/c1ccc(OC)cc1OC)\C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C27H25BrN2O6/c1-35-19-13-12-18(24(16-19)36-2)15-22(29-25(31)20-10-6-7-11-21(20)28)26(32)30-23(27(33)34)14-17-8-4-3-5-9-17/h3-13,15-16,23H,14H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/b22-15-/t23-/m0/s1

Potential Energy
Epot(MMFF94)=177.145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.409 g/mol
• logS: -7.05921
• SlogP: 4.04927
• Reactive groups: 0

Topological Properties

• Globularity: 0.205033
• Sterimol/B1: 5.53558
• Sterimol/B2: 5.95328
• Sterimol/B3: 6.99627
• Sterimol/B4: 7.94656
• Sterimol/L: 16.6147

Surface and Volume Properties

• Accessible surface: 780.927
• Positive charged surface: 465.719
• Negative charged surface: 315.207
• Volume: 475
• Hydrophobic surface: 653.843
• Hydrophilic surface: 127.084

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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