ANALYTICONDISCOVERY-ZINC04236732

MMsINC code: MMs00032597

• Type: Neutral
• Formula: C₃₁H₃₉F₃N₂O₆
• SMILES: FC(F)(F)c1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)NCc3ccc(OC)cc3)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C31H39F3N2O6/c1-29-14-13-26(42-28(40)36-21-6-4-5-20(15-21)31(32,33)34)30(2,18-37)25(29)12-11-24(38)23(29)16-27(39)35-17-19-7-9-22(41-3)10-8-19/h4-10,15,23-26,37-38H,11-14,16-18H2,1-3H3,(H,35,39)(H,36,40)/t23-,24-,25+,26-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=237.189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.655 g/mol
• logS: -6.3151
• SlogP: 6.1013
• Reactive groups: 0

Topological Properties

• Globularity: 0.0642708
• Sterimol/B1: 3.09829
• Sterimol/B2: 4.53547
• Sterimol/B3: 5.92532
• Sterimol/B4: 7.78347
• Sterimol/L: 23.7346

Surface and Volume Properties

• Accessible surface: 888.355
• Positive charged surface: 562.358
• Negative charged surface: 325.996
• Volume: 531.875
• Hydrophobic surface: 595.703
• Hydrophilic surface: 292.652

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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