CHEMBRIDGE-ZINC02983177

MMsINC code: MMs00744955

• Type: Neutral
• Formula: C₁₉H₁₉FN₂O₄
• SMILES: Fc1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C19H19FN2O4/c1-12(19(25)26)21-18(24)16(11-13-7-9-15(20)10-8-13)22-17(23)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,16+/m0/s1

Potential Energy
Epot(MMFF94)=81.1162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.369 g/mol
• logS: -4.15098
• SlogP: 1.75607
• Reactive groups: 0

Topological Properties

• Globularity: 0.119964
• Sterimol/B1: 2.11267
• Sterimol/B2: 3.97948
• Sterimol/B3: 5.36543
• Sterimol/B4: 8.09103
• Sterimol/L: 15.8767

Surface and Volume Properties

• Accessible surface: 618.859
• Positive charged surface: 327.65
• Negative charged surface: 291.209
• Volume: 329.75
• Hydrophobic surface: 449.006
• Hydrophilic surface: 169.853

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