ANALYTICONDISCOVERY-ZINC04236700

MMsINC code: MMs00032571

• Type: Neutral
• Formula: C₂₆H₃₈F₂N₂O₅
• SMILES: Fc1cc(cc(F)c1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCCC)CC2)C
• InChI: InChI=1/C26H38F2N2O5/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/h10-12,19-22,31-32H,4-9,13-15H2,1-3H3,(H,29,34)(H,30,33)/t19-,20-,21-,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=161.576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.595 g/mol
• logS: -4.50325
• SlogP: 3.9281
• Reactive groups: 0

Topological Properties

• Globularity: 0.0598339
• Sterimol/B1: 4.01436
• Sterimol/B2: 4.6568
• Sterimol/B3: 4.91639
• Sterimol/B4: 5.26621
• Sterimol/L: 23.9771

Surface and Volume Properties

• Accessible surface: 789.88
• Positive charged surface: 537.353
• Negative charged surface: 252.527
• Volume: 461.875
• Hydrophobic surface: 576.47
• Hydrophilic surface: 213.41

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