ANALYTICONDISCOVERY-ZINC04236728

MMsINC code: MMs00032595

• Type: Neutral
• Formula: C₃₀H₃₇F₃N₂O₅
• SMILES: FC(F)(F)c1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C30H37F3N2O5/c1-28-14-13-25(40-27(39)35-21-10-6-9-20(15-21)30(31,32)33)29(2,18-36)24(28)12-11-23(37)22(28)16-26(38)34-17-19-7-4-3-5-8-19/h3-10,15,22-25,36-37H,11-14,16-18H2,1-2H3,(H,34,38)(H,35,39)/t22-,23-,24+,25-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=224.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.629 g/mol
• logS: -6.26472
• SlogP: 6.0927
• Reactive groups: 0

Topological Properties

• Globularity: 0.0682094
• Sterimol/B1: 2.87113
• Sterimol/B2: 4.174
• Sterimol/B3: 5.95361
• Sterimol/B4: 8.28597
• Sterimol/L: 21.9814

Surface and Volume Properties

• Accessible surface: 846.415
• Positive charged surface: 504.72
• Negative charged surface: 341.695
• Volume: 507.125
• Hydrophobic surface: 564.39
• Hydrophilic surface: 282.025

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