ANALYTICONDISCOVERY-ZINC04236733

MMsINC code: MMs00032598

• 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)=226.542 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: 0.060392
• Sterimol/B1: 2.8775
• Sterimol/B2: 3.86315
• Sterimol/B3: 5.73677
• Sterimol/B4: 6.79163
• Sterimol/L: 22.6665

Surface and Volume Properties

• Accessible surface: 788.825
• Positive charged surface: 510.53
• Negative charged surface: 278.294
• Volume: 479.25
• Hydrophobic surface: 469.757
• Hydrophilic surface: 319.068

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