ENAMINE-ZINC03464458

MMsINC code: MMs01458844

• Type: Neutral
• Formula: C₁₇H₂₀F₂N₄O₅
• SMILES: FC(F)Oc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(=O)NC(C)C)C1=O)C
• InChI: InChI=1/C17H20F2N4O5/c1-9(2)20-15(26)21-12(24)8-23-13(25)17(3,22-16(23)27)10-4-6-11(7-5-10)28-14(18)19/h4-7,9,14H,8H2,1-3H3,(H,22,27)(H2,20,21,24,26)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=42.8293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.366 g/mol
• logS: -3.31937
• SlogP: 2.0206
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638038
• Sterimol/B1: 3.17927
• Sterimol/B2: 4.4464
• Sterimol/B3: 5.67002
• Sterimol/B4: 6.30844
• Sterimol/L: 15.876

Surface and Volume Properties

• Accessible surface: 635.207
• Positive charged surface: 377.492
• Negative charged surface: 257.715
• Volume: 337.375
• Hydrophobic surface: 315.723
• Hydrophilic surface: 319.484

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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