NCID-ZINC05822432

MMsINC code: MMs02502380

• Type: Neutral
• Formula: C₂₈H₄₀BrN₃O₆
• SMILES: Brc1cc(ccc1O)CC1N(C)C(=O)C(NC(=O)C(C\C(=C\C(CC(OC(=O)C(NC1=O)C)C)C)\C)C)C
• InChI: InChI=1/C28H40BrN3O6/c1-15-10-16(2)12-18(4)38-28(37)20(6)31-26(35)23(14-21-8-9-24(33)22(29)13-21)32(7)27(36)19(5)30-25(34)17(3)11-15/h8-10,13,16-20,23,33H,11-12,14H2,1-7H3,(H,30,34)(H,31,35)/b15-10+/t16-,17-,18-,19-,20-,23+/m0/s1

Potential Energy
Epot(MMFF94)=201.233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.547 g/mol
• logS: -5.49945
• SlogP: 3.47757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0827696
• Sterimol/B1: 2.60159
• Sterimol/B2: 4.45403
• Sterimol/B3: 5.25321
• Sterimol/B4: 10.0385
• Sterimol/L: 18.4758

Surface and Volume Properties

• Accessible surface: 769.895
• Positive charged surface: 463.611
• Negative charged surface: 306.284
• Volume: 537.625
• Hydrophobic surface: 566.87
• Hydrophilic surface: 203.025

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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