VITASM-ZINC04672035

MMsINC code: MMs03954623

• Type: Ionized
• Formula: C₂₂H₂₀FN₂O₄-
• SMILES: Fc1ccc(cc1)C(OC)(C(Oc1nc(cc(n1)C)C)C(=O)[O-])c1ccccc1
• InChI: InChI=1/C22H21FN2O4/c1-14-13-15(2)25-21(24-14)29-19(20(26)27)22(28-3,16-7-5-4-6-8-16)17-9-11-18(23)12-10-17/h4-13,19H,1-3H3,(H,26,27)/p-1/t19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=92.1003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.41 g/mol
• logS: -5.79635
• SlogP: 2.63154
• Reactive groups: 0

Topological Properties

• Globularity: 0.232265
• Sterimol/B1: 2.74554
• Sterimol/B2: 2.76383
• Sterimol/B3: 6.69478
• Sterimol/B4: 8.39011
• Sterimol/L: 14.7124

Surface and Volume Properties

• Accessible surface: 645.228
• Positive charged surface: 380.269
• Negative charged surface: 264.959
• Volume: 370
• Hydrophobic surface: 577.695
• Hydrophilic surface: 67.533

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1