AURORAFEINCHEMIE-ZINC05324088

MMsINC code: MMs00473808

• 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)=61.411 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: 0.082566
• Sterimol/B1: 2.14129
• Sterimol/B2: 2.59904
• Sterimol/B3: 5.77985
• Sterimol/B4: 6.99812
• Sterimol/L: 18.9228

Surface and Volume Properties

• Accessible surface: 613.784
• Positive charged surface: 358.688
• Negative charged surface: 255.096
• Volume: 324.375
• Hydrophobic surface: 386.663
• Hydrophilic surface: 227.121

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