ANALYTICONDISCOVERY-ZINC05440550

MMsINC code: MMs00038392

• Type: Neutral
• Formula: C₂₅H₂₉FN₄O₅
• SMILES: Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NC(=O)CC3(CCCC3)CC(O)=O)C2OC1
• InChI: InChI=1/C25H29FN4O5/c26-16-5-3-4-15(10-16)17-6-9-27-24(29-17)30-19-14-35-22-18(13-34-23(19)22)28-20(31)11-25(12-21(32)33)7-1-2-8-25/h3-6,9-10,18-19,22-23H,1-2,7-8,11-14H2,(H,28,31)(H,32,33)(H,27,29,30)/t18-,19-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=107.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.528 g/mol
• logS: -6.05192
• SlogP: 2.7708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0400733
• Sterimol/B1: 2.50522
• Sterimol/B2: 3.41642
• Sterimol/B3: 5.80967
• Sterimol/B4: 7.68632
• Sterimol/L: 23.65

Surface and Volume Properties

• Accessible surface: 775.77
• Positive charged surface: 535.498
• Negative charged surface: 235.723
• Volume: 441.875
• Hydrophobic surface: 597.729
• Hydrophilic surface: 178.041

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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