ANALYTICONDISCOVERY-ZINC04236726

MMsINC code: MMs00032593

• Type: Neutral
• Formula: C₂₇H₃₇F₃N₂O₅
• SMILES: FC(F)(F)c1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CCCC3)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C27H37F3N2O5/c1-25-11-10-22(37-24(36)31-18-7-5-6-17(14-18)27(28,29)30)26(2,16-33)21(25)9-8-20(34)19(25)15-23(35)32-12-3-4-13-32/h5-7,14,19-22,33-34H,3-4,8-13,15-16H2,1-2H3,(H,31,36)/t19-,20-,21+,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=219.099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.596 g/mol
• logS: -4.94321
• SlogP: 5.1323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842234
• Sterimol/B1: 2.78447
• Sterimol/B2: 4.14269
• Sterimol/B3: 6.04315
• Sterimol/B4: 7.21068
• Sterimol/L: 20.269

Surface and Volume Properties

• Accessible surface: 779.324
• Positive charged surface: 504.193
• Negative charged surface: 275.131
• Volume: 473.375
• Hydrophobic surface: 516.983
• Hydrophilic surface: 262.341

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0