ANALYTICONDISCOVERY-ZINC04236734

MMsINC code: MMs00032599

• Type: Neutral
• Formula: C₂₇H₃₇F₃N₂O₆
• SMILES: FC(F)(F)c1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CC(O)CC3)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C27H37F3N2O6/c1-25-10-8-22(38-24(37)31-17-5-3-4-16(12-17)27(28,29)30)26(2,15-33)21(25)7-6-20(35)19(25)13-23(36)32-11-9-18(34)14-32/h3-5,12,18-22,33-35H,6-11,13-15H2,1-2H3,(H,31,37)/t18-,19-,20-,21+,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=229.937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.595 g/mol
• logS: -4.5389
• SlogP: 4.1031
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801731
• Sterimol/B1: 2.82832
• Sterimol/B2: 4.14671
• Sterimol/B3: 6.01571
• Sterimol/B4: 6.95347
• Sterimol/L: 21.1179

Surface and Volume Properties

• Accessible surface: 791.994
• Positive charged surface: 512.628
• Negative charged surface: 279.366
• Volume: 478.125
• Hydrophobic surface: 478.245
• Hydrophilic surface: 313.749

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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