CHEMBLOCK-ZINC04474014

MMsINC code: MMs00552387

• Type: Neutral
• Formula: C₂₂H₂₀FN₃O₄
• SMILES: Fc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C22H20FN3O4/c1-13(27)25-19(10-14-6-8-16(23)9-7-14)21(28)26-20(22(29)30)11-15-12-24-18-5-3-2-4-17(15)18/h2-10,12,20,24H,11H2,1H3,(H,25,27)(H,26,28)(H,29,30)/b19-10-/t20-/m0/s1

Potential Energy
Epot(MMFF94)=114.847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.417 g/mol
• logS: -4.6924
• SlogP: 2.59607
• Reactive groups: 0

Topological Properties

• Globularity: 0.226622
• Sterimol/B1: 2.3982
• Sterimol/B2: 6.07753
• Sterimol/B3: 6.50699
• Sterimol/B4: 7.61873
• Sterimol/L: 15.2034

Surface and Volume Properties

• Accessible surface: 625.707
• Positive charged surface: 325.341
• Negative charged surface: 297.736
• Volume: 373
• Hydrophobic surface: 443.945
• Hydrophilic surface: 181.762

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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