ANALYTICONDISCOVERY-ZINC04236581

MMsINC code: MMs00032460

• Type: Neutral
• Formula: C₂₆H₃₆F₂N₂O₅
• SMILES: Fc1cc(cc(F)c1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCC=C)CC2)C
• InChI: InChI=1/C26H36F2N2O5/c1-4-9-29-24(34)35-22-7-8-25(2)19(20(32)5-6-21(25)26(22,3)15-31)13-23(33)30-14-16-10-17(27)12-18(28)11-16/h4,10-12,19-22,31-32H,1,5-9,13-15H2,2-3H3,(H,29,34)(H,30,33)/t19-,20-,21-,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=161.611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.579 g/mol
• logS: -4.4705
• SlogP: 3.7041
• Reactive groups: 0

Topological Properties

• Globularity: 0.0685909
• Sterimol/B1: 2.15979
• Sterimol/B2: 4.05696
• Sterimol/B3: 6.02385
• Sterimol/B4: 6.54801
• Sterimol/L: 23.5033

Surface and Volume Properties

• Accessible surface: 778.961
• Positive charged surface: 503.593
• Negative charged surface: 275.367
• Volume: 456.625
• Hydrophobic surface: 527.081
• Hydrophilic surface: 251.88

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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