ANALYTICONDISCOVERY-ZINC04221828

MMsINC code: MMs00030217

• Type: Neutral
• Formula: C₂₀H₂₃F₃N₄O₈
• SMILES: FC(F)(F)Oc1ccc(NC(=O)NC2C=C(CC(O)C2O)C(=O)NC(CCC(O)=O)C(=O)N)cc1
• InChI: InChI=1/C20H23F3N4O8/c21-20(22,23)35-11-3-1-10(2-4-11)25-19(34)27-13-7-9(8-14(28)16(13)31)18(33)26-12(17(24)32)5-6-15(29)30/h1-4,7,12-14,16,28,31H,5-6,8H2,(H2,24,32)(H,26,33)(H,29,30)(H2,25,27,34)/t12-,13+,14+,16+/m0/s1

Potential Energy
Epot(MMFF94)=75.9965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.418 g/mol
• logS: -3.28927
• SlogP: 0.382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0626483
• Sterimol/B1: 2.47307
• Sterimol/B2: 5.32883
• Sterimol/B3: 5.56955
• Sterimol/B4: 7.03943
• Sterimol/L: 21.7836

Surface and Volume Properties

• Accessible surface: 763.264
• Positive charged surface: 421.422
• Negative charged surface: 341.842
• Volume: 408.125
• Hydrophobic surface: 272.41
• Hydrophilic surface: 490.854

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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