IFLAB-ZINC05258692

MMsINC code: MMs02087744

• Type: Neutral
• Formula: C₁₅H₂₂FN₃O₃
• SMILES: Fc1cc(NC(=O)CC(NCCCN(C)C)C(O)=O)ccc1
• InChI: InChI=1/C15H22FN3O3/c1-19(2)8-4-7-17-13(15(21)22)10-14(20)18-12-6-3-5-11(16)9-12/h3,5-6,9,13,17H,4,7-8,10H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=58.1956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.357 g/mol
• logS: -1.62631
• SlogP: 1.1488
• Reactive groups: 0

Topological Properties

• Globularity: 0.075599
• Sterimol/B1: 2.76095
• Sterimol/B2: 3.28307
• Sterimol/B3: 4.16678
• Sterimol/B4: 9.27056
• Sterimol/L: 15.5165

Surface and Volume Properties

• Accessible surface: 585.953
• Positive charged surface: 417.524
• Negative charged surface: 168.429
• Volume: 297.125
• Hydrophobic surface: 457.008
• Hydrophilic surface: 128.945

Pharmacophoric Properties

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