AURORAFEINCHEMIE-ZINC05324090

MMsINC code: MMs00473810

• Type: Neutral
• Formula: C₁₇H₂₀FN₃O₅
• SMILES: Fc1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NC(C(O)=O)C)C)cc1
• InChI: InChI=1/C17H20FN3O5/c1-9(15(23)20-10(2)17(25)26)19-16(24)11-7-14(22)21(8-11)13-5-3-12(18)4-6-13/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t9-,10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=61.8624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.361 g/mol
• logS: -2.5586
• SlogP: 0.2726
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425371
• Sterimol/B1: 2.10049
• Sterimol/B2: 3.54151
• Sterimol/B3: 4.82794
• Sterimol/B4: 5.41098
• Sterimol/L: 20.9023

Surface and Volume Properties

• Accessible surface: 617.756
• Positive charged surface: 360.197
• Negative charged surface: 257.559
• Volume: 323.25
• Hydrophobic surface: 384.613
• Hydrophilic surface: 233.143

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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