IBS-ZINC02345411

MMsINC code: MMs01838596

• Type: Neutral
• Formula: C₁₈H₁₆ClN₃O₅
• SMILES: Clc1ccccc1CC(=O)NN/C(/O)=C\C(=O)Nc1ccccc1C(O)=O
• InChI: InChI=1/C18H16ClN3O5/c19-13-7-3-1-5-11(13)9-16(24)21-22-17(25)10-15(23)20-14-8-4-2-6-12(14)18(26)27/h1-8,10,22,25H,9H2,(H,20,23)(H,21,24)(H,26,27)/b17-10+

Potential Energy
Epot(MMFF94)=86.5286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.795 g/mol
• logS: -4.22575
• SlogP: 2.23957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0509179
• Sterimol/B1: 2.69238
• Sterimol/B2: 3.69811
• Sterimol/B3: 5.55802
• Sterimol/B4: 7.88043
• Sterimol/L: 17.5249

Surface and Volume Properties

• Accessible surface: 640.227
• Positive charged surface: 346.889
• Negative charged surface: 293.338
• Volume: 335.625
• Hydrophobic surface: 432.082
• Hydrophilic surface: 208.145

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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