ANALYTICONDISCOVERY-ZINC04236740

MMsINC code: MMs00032605

• Type: Neutral
• Formula: C₂₈H₃₉F₃N₂O₆
• SMILES: FC(F)(F)c1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CCCC3CO)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C28H39F3N2O6/c1-26-11-10-23(39-25(38)32-18-6-3-5-17(13-18)28(29,30)31)27(2,16-35)22(26)9-8-21(36)20(26)14-24(37)33-12-4-7-19(33)15-34/h3,5-6,13,19-23,34-36H,4,7-12,14-16H2,1-2H3,(H,32,38)/t19-,20+,21+,22-,23+,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=232.18 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.622 g/mol
• logS: -4.74067
• SlogP: 4.4932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0908382
• Sterimol/B1: 2.9483
• Sterimol/B2: 3.68743
• Sterimol/B3: 5.86269
• Sterimol/B4: 7.33096
• Sterimol/L: 20.5875

Surface and Volume Properties

• Accessible surface: 814.866
• Positive charged surface: 538.256
• Negative charged surface: 276.611
• Volume: 494.375
• Hydrophobic surface: 517.903
• Hydrophilic surface: 296.963

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