NCID-ZINC01575478

MMsINC code: MMs02234311

• Type: Neutral
• Formula: C₁₇H₂₃BrN₂O₄
• SMILES: BrC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C17H23BrN2O4/c1-11(2)8-13(18)16(22)19-10-15(21)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=72.6806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.285 g/mol
• logS: -4.41384
• SlogP: 2.14417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0716369
• Sterimol/B1: 2.08296
• Sterimol/B2: 5.64198
• Sterimol/B3: 5.81149
• Sterimol/B4: 5.94045
• Sterimol/L: 16.4021

Surface and Volume Properties

• Accessible surface: 645.802
• Positive charged surface: 355.82
• Negative charged surface: 289.982
• Volume: 346.75
• Hydrophobic surface: 367.093
• Hydrophilic surface: 278.709

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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