ANALYTICONDISCOVERY-ZINC04236753

MMsINC code: MMs00032618

• Type: Neutral
• Formula: C₂₇H₃₉FN₂O₆
• SMILES: Fc1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CCCC3CO)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C27H39FN2O6/c1-26-11-10-23(36-25(35)29-18-6-3-5-17(28)13-18)27(2,16-32)22(26)9-8-21(33)20(26)14-24(34)30-12-4-7-19(30)15-31/h3,5-6,13,19-23,31-33H,4,7-12,14-16H2,1-2H3,(H,29,35)/t19-,20+,21+,22+,23+,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=211.935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.615 g/mol
• logS: -3.9791
• SlogP: 3.302
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729789
• Sterimol/B1: 2.80425
• Sterimol/B2: 3.85441
• Sterimol/B3: 5.69292
• Sterimol/B4: 6.58363
• Sterimol/L: 21.7619

Surface and Volume Properties

• Accessible surface: 772.968
• Positive charged surface: 557.555
• Negative charged surface: 215.413
• Volume: 473.375
• Hydrophobic surface: 573.325
• Hydrophilic surface: 199.643

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