PUBCHEM-ZINC05123768

MMsINC code: MMs03205475

• Type: Ionized
• Formula: C₂₀H₁₄FN₂O₆-
• SMILES: Fc1ccccc1N1C(=O)\C(=C\c2ccc(OC(C(=O)[O-])C)cc2)\C(=O)NC1=O
• InChI: InChI=1/C20H15FN2O6/c1-11(19(26)27)29-13-8-6-12(7-9-13)10-14-17(24)22-20(28)23(18(14)25)16-5-3-2-4-15(16)21/h2-11H,1H3,(H,26,27)(H,22,24,28)/p-1/b14-10+/t11-/m1/s1

Potential Energy
Epot(MMFF94)=74.5433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.338 g/mol
• logS: -5.45783
• SlogP: 1.0093
• Reactive groups: 0

Topological Properties

• Globularity: 0.0407465
• Sterimol/B1: 2.36255
• Sterimol/B2: 3.10519
• Sterimol/B3: 4.95882
• Sterimol/B4: 5.21805
• Sterimol/L: 19.5994

Surface and Volume Properties

• Accessible surface: 628.214
• Positive charged surface: 322.828
• Negative charged surface: 305.385
• Volume: 341
• Hydrophobic surface: 391.813
• Hydrophilic surface: 236.401

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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