ANALYTICONDISCOVERY-ZINC08296519

MMsINC code: MMs00039435

• Type: Neutral
• Formula: C₂₂H₂₀FN₃O₅
• SMILES: Fc1ccccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(O)=O)C2=O)cc1
• InChI: InChI=1/C22H20FN3O5/c23-15-4-2-1-3-13(15)12-5-6-16-14(11-12)22(31)26-10-9-17(20(26)21(30)25-16)24-18(27)7-8-19(28)29/h1-6,11,17,20H,7-10H2,(H,24,27)(H,25,30)(H,28,29)/t17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=96.8242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.416 g/mol
• logS: -4.78017
• SlogP: 2.0089
• Reactive groups: 0

Topological Properties

• Globularity: 0.0700717
• Sterimol/B1: 2.44137
• Sterimol/B2: 4.84072
• Sterimol/B3: 5.3542
• Sterimol/B4: 5.80605
• Sterimol/L: 20.8435

Surface and Volume Properties

• Accessible surface: 680.445
• Positive charged surface: 401.215
• Negative charged surface: 274.156
• Volume: 374.25
• Hydrophobic surface: 452.011
• Hydrophilic surface: 228.434

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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