ANALYTICONDISCOVERY-ZINC04200786

MMsINC code: MMs00029542

• Type: Neutral
• Formula: C₂₄H₂₈F₂N₄O₇
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C24H28F2N4O7/c1-37-14-5-2-12(3-6-14)8-17(21(27)33)28-22(34)24(36)10-18(20(32)19(31)11-24)30-23(35)29-16-7-4-13(25)9-15(16)26/h2-7,9,17-20,31-32,36H,8,10-11H2,1H3,(H2,27,33)(H,28,34)(H2,29,30,35)/t17-,18-,19+,20+,24-/m0/s1

Potential Energy
Epot(MMFF94)=126.058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.505 g/mol
• logS: -4.29379
• SlogP: -0.07703
• Reactive groups: 0

Topological Properties

• Globularity: 0.050082
• Sterimol/B1: 2.55336
• Sterimol/B2: 3.19878
• Sterimol/B3: 4.89973
• Sterimol/B4: 10.5722
• Sterimol/L: 21.857

Surface and Volume Properties

• Accessible surface: 781.308
• Positive charged surface: 495.904
• Negative charged surface: 285.404
• Volume: 450.25
• Hydrophobic surface: 506.072
• Hydrophilic surface: 275.236

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0