PEPTECH-ZINC04242027

MMsINC code: MMs02617578

• Type: Neutral
• Formula: C₂₅H₂₀F₃NO₄
• SMILES: Fc1cc(F)c(F)cc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
• InChI: InChI=1/C25H20F3NO4/c26-21-12-23(28)22(27)10-14(21)9-15(11-24(30)31)29-25(32)33-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,10,12,15,20H,9,11,13H2,(H,29,32)(H,30,31)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=72.8489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.432 g/mol
• logS: -6.68471
• SlogP: 5.02837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0827788
• Sterimol/B1: 2.64717
• Sterimol/B2: 4.15449
• Sterimol/B3: 4.82571
• Sterimol/B4: 8.82995
• Sterimol/L: 15.0701

Surface and Volume Properties

• Accessible surface: 691.508
• Positive charged surface: 362.762
• Negative charged surface: 319.122
• Volume: 399.5
• Hydrophobic surface: 579.393
• Hydrophilic surface: 112.115

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0