ANALYTICONDISCOVERY-ZINC05433638

MMsINC code: MMs00037442

• Type: Neutral
• Formula: C₂₅H₂₁F₃N₄O₆
• SMILES: FC(F)(F)c1cc(NC(OC2C3OCC(Nc4nc(ccn4)-c4cc5OCOc5cc4)C3OC2)=O)ccc1
• InChI: InChI=1/C25H21F3N4O6/c26-25(27,28)14-2-1-3-15(9-14)30-24(33)38-20-11-35-21-17(10-34-22(20)21)32-23-29-7-6-16(31-23)13-4-5-18-19(8-13)37-12-36-18/h1-9,17,20-22H,10-12H2,(H,30,33)(H,29,31,32)/t17-,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=124.929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.459 g/mol
• logS: -6.74898
• SlogP: 4.398
• Reactive groups: 0

Topological Properties

• Globularity: 0.0230851
• Sterimol/B1: 2.41568
• Sterimol/B2: 3.88402
• Sterimol/B3: 5.21846
• Sterimol/B4: 5.82164
• Sterimol/L: 24.6829

Surface and Volume Properties

• Accessible surface: 797.171
• Positive charged surface: 488.813
• Negative charged surface: 302.853
• Volume: 440.125
• Hydrophobic surface: 519.9
• Hydrophilic surface: 277.271

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 0