AURORAFEINCHEMIE-ZINC05244237

MMsINC code: MMs00473069

• Type: Neutral
• Formula: C₁₉H₂₄FN₃O₅
• SMILES: Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NC(C(O)=O)C)cc1
• InChI: InChI=1/C19H24FN3O5/c1-10(2)16(18(26)21-11(3)19(27)28)22-17(25)12-8-15(24)23(9-12)14-6-4-13(20)5-7-14/h4-7,10-12,16H,8-9H2,1-3H3,(H,21,26)(H,22,25)(H,27,28)/t11-,12+,16-/m0/s1

Potential Energy
Epot(MMFF94)=73.7277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.415 g/mol
• logS: -2.96214
• SlogP: 0.9087
• Reactive groups: 0

Topological Properties

• Globularity: 0.105967
• Sterimol/B1: 2.49286
• Sterimol/B2: 2.64751
• Sterimol/B3: 6.12316
• Sterimol/B4: 7.63666
• Sterimol/L: 18.5113

Surface and Volume Properties

• Accessible surface: 651.208
• Positive charged surface: 389.399
• Negative charged surface: 261.808
• Volume: 356.75
• Hydrophobic surface: 426.369
• Hydrophilic surface: 224.839

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