PUBCHEM-ZINC04576994

MMsINC code: MMs03137039

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

Potential Energy
Epot(MMFF94)=70.3175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.285 g/mol
• logS: -3.46709
• SlogP: 2.14417
• Reactive groups: 1

Topological Properties

• Globularity: 0.051646
• Sterimol/B1: 3.88284
• Sterimol/B2: 4.06807
• Sterimol/B3: 4.68275
• Sterimol/B4: 7.14137
• Sterimol/L: 17.0843

Surface and Volume Properties

• Accessible surface: 638.91
• Positive charged surface: 370.818
• Negative charged surface: 268.091
• Volume: 343.75
• Hydrophobic surface: 375.156
• Hydrophilic surface: 263.754

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