ANALYTICONDISCOVERY-ZINC05396134

MMsINC code: MMs00035641

• Type: Neutral
• Formula: C₂₃H₂₀F₃N₃O₅
• SMILES: FC(F)(F)c1cc(ccc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)CCC(O)=O)C3)C2=O)cc1
• InChI: InChI=1/C23H20F3N3O5/c24-23(25,26)14-3-1-2-12(8-14)13-4-5-17-16(9-13)22(34)29-11-15(10-18(29)21(33)28-17)27-19(30)6-7-20(31)32/h1-5,8-9,15,18H,6-7,10-11H2,(H,27,30)(H,28,33)(H,31,32)/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=119.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.423 g/mol
• logS: -5.54174
• SlogP: 3.2001
• Reactive groups: 0

Topological Properties

• Globularity: 0.0181617
• Sterimol/B1: 2.54349
• Sterimol/B2: 3.30911
• Sterimol/B3: 3.59605
• Sterimol/B4: 8.59789
• Sterimol/L: 22.8653

Surface and Volume Properties

• Accessible surface: 716.523
• Positive charged surface: 361.951
• Negative charged surface: 343.501
• Volume: 395.25
• Hydrophobic surface: 377.778
• Hydrophilic surface: 338.745

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1