NCID-ZINC01721149

MMsINC code: MMs02346010

• Type: Neutral
• Formula: C₁₉H₁₇BrN₂O₄
• SMILES: Brc1cc2Cc3cc(NC(=O)CC(NC(=O)C)C(O)=O)ccc3-c2cc1
• InChI: InChI=1/C19H17BrN2O4/c1-10(23)21-17(19(25)26)9-18(24)22-14-3-5-16-12(8-14)6-11-7-13(20)2-4-15(11)16/h2-5,7-8,17H,6,9H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=84.7501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.259 g/mol
• logS: -5.63231
• SlogP: 2.93817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0586126
• Sterimol/B1: 2.41688
• Sterimol/B2: 2.43679
• Sterimol/B3: 4.80426
• Sterimol/B4: 6.98047
• Sterimol/L: 19.3999

Surface and Volume Properties

• Accessible surface: 641.905
• Positive charged surface: 327.948
• Negative charged surface: 301.631
• Volume: 345.125
• Hydrophobic surface: 479.44
• Hydrophilic surface: 162.465

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1