ANALYTICONDISCOVERY-ZINC04236696

MMsINC code: MMs00032567

• Type: Neutral
• Formula: C₂₆H₃₉FN₂O₅
• SMILES: Fc1ccc(cc1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCCC)CC2)C
• InChI: InChI=1/C26H39FN2O5/c1-4-13-28-24(33)34-22-11-12-25(2)19(20(31)9-10-21(25)26(22,3)16-30)14-23(32)29-15-17-5-7-18(27)8-6-17/h5-8,19-22,30-31H,4,9-16H2,1-3H3,(H,28,33)(H,29,32)/t19-,20-,21-,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=166.098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.605 g/mol
• logS: -4.20827
• SlogP: 3.789
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593088
• Sterimol/B1: 3.75435
• Sterimol/B2: 4.6205
• Sterimol/B3: 4.92557
• Sterimol/B4: 5.22857
• Sterimol/L: 24.183

Surface and Volume Properties

• Accessible surface: 774.5
• Positive charged surface: 543.651
• Negative charged surface: 230.848
• Volume: 458
• Hydrophobic surface: 565.093
• Hydrophilic surface: 209.407

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