ANALYTICONDISCOVERY-ZINC04151708

MMsINC code: MMs00029477

• Type: Neutral
• Formula: C₂₈H₄₀FN₅O₅
• SMILES: Fc1cc(NC(=O)NC2CC(N(CC2)C(=O)C2NCCC2)C(=O)NC(CC2CCCCC2)C(OC)=O)ccc1
• InChI: InChI=1/C28H40FN5O5/c1-39-27(37)23(15-18-7-3-2-4-8-18)33-25(35)24-17-21(12-14-34(24)26(36)22-11-6-13-30-22)32-28(38)31-20-10-5-9-19(29)16-20/h5,9-10,16,18,21-24,30H,2-4,6-8,11-15,17H2,1H3,(H,33,35)(H2,31,32,38)/t21-,22+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=143.323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.656 g/mol
• logS: -6.24523
• SlogP: 2.687
• Reactive groups: 0

Topological Properties

• Globularity: 0.19268
• Sterimol/B1: 2.14372
• Sterimol/B2: 2.46823
• Sterimol/B3: 8.21254
• Sterimol/B4: 12.7625
• Sterimol/L: 19.7198

Surface and Volume Properties

• Accessible surface: 838.297
• Positive charged surface: 611.865
• Negative charged surface: 226.432
• Volume: 513.875
• Hydrophobic surface: 715.213
• Hydrophilic surface: 123.084

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0