PUBCHEM-ZINC06032495

MMsINC code: MMs03505229

• Type: Neutral
• Formula: C₁₅H₂₀FN₃O₄
• SMILES: Fc1cc(ccc1)CC(N)C(=O)NC(C(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C15H20FN3O4/c1-8(13(20)19-9(2)15(22)23)18-14(21)12(17)7-10-4-3-5-11(16)6-10/h3-6,8-9,12H,7,17H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t8-,9-,12+/m1/s1

Potential Energy
Epot(MMFF94)=74.7778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.34 g/mol
• logS: -2.40165
• SlogP: -0.21053
• Reactive groups: 0

Topological Properties

• Globularity: 0.0534127
• Sterimol/B1: 2.28862
• Sterimol/B2: 2.35777
• Sterimol/B3: 5.07329
• Sterimol/B4: 6.73155
• Sterimol/L: 18.3459

Surface and Volume Properties

• Accessible surface: 578.467
• Positive charged surface: 338.3
• Negative charged surface: 240.167
• Volume: 298.25
• Hydrophobic surface: 335.694
• Hydrophilic surface: 242.773

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1