ANALYTICONDISCOVERY-ZINC04221877

MMsINC code: MMs00030265

• Type: Neutral
• Formula: C₂₅H₂₉F₃N₄O₈
• SMILES: FC(F)(F)Oc1ccc(NC(=O)NC2CC(O)(CC(O)C2O)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N)cc1
• InChI: InChI=1/C25H29F3N4O8/c1-39-15-6-2-13(3-7-15)10-17(21(29)35)31-22(36)24(38)11-18(20(34)19(33)12-24)32-23(37)30-14-4-8-16(9-5-14)40-25(26,27)28/h2-9,17-20,33-34,38H,10-12H2,1H3,(H2,29,35)(H,31,36)(H2,30,32,37)/t17-,18-,19+,20+,24-/m0/s1

Potential Energy
Epot(MMFF94)=142.518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.521 g/mol
• logS: -4.89316
• SlogP: 0.96327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0497672
• Sterimol/B1: 2.55076
• Sterimol/B2: 3.81992
• Sterimol/B3: 4.69688
• Sterimol/B4: 10.5522
• Sterimol/L: 23.5023

Surface and Volume Properties

• Accessible surface: 833.432
• Positive charged surface: 499.692
• Negative charged surface: 333.74
• Volume: 476.875
• Hydrophobic surface: 435.509
• Hydrophilic surface: 397.923

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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