PUBCHEM-ZINC00627498

MMsINC code: MMs02715526

• Type: Neutral
• Formula: C₂₁H₂₁FN₂O₄
• SMILES: Fc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2C(O)=O)cc1
• InChI: InChI=1/C21H21FN2O4/c22-13-9-11-14(12-10-13)23-20(26)17-7-3-4-8-18(17)24-19(25)15-5-1-2-6-16(15)21(27)28/h3-4,7-12,15-16H,1-2,5-6H2,(H,23,26)(H,24,25)(H,27,28)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=87.5393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.407 g/mol
• logS: -4.94356
• SlogP: 3.9075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0918406
• Sterimol/B1: 2.53893
• Sterimol/B2: 3.73911
• Sterimol/B3: 5.16366
• Sterimol/B4: 10.2103
• Sterimol/L: 15.9248

Surface and Volume Properties

• Accessible surface: 628.775
• Positive charged surface: 378.745
• Negative charged surface: 250.03
• Volume: 350.375
• Hydrophobic surface: 510.938
• Hydrophilic surface: 117.837

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