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MMsINC code: MMs01673378

Type: Neutral
Formula: C₁₈H₁₃FN₂O₄

SMILES:

Fc1ccc(cc1)CN1C(=O)/C(/NC1=O)=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H13FN2O4/c19-14-7-3-12(4-8-14)10-21-16(22)15(20-18(21)25)9-11-1-5-13(6-2-11)17(23)24/h1-9H,10H2,(H,20,25)(H,23,24)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5745 kcal/mol

Physical Properties
Molecular Weight: 340.31 g/mol	logS: -4.40604	SlogP: 2.8832	Reactive groups: 0

Topological Properties
Globularity: 0.0713036	Sterimol/B1: 3.20525	Sterimol/B2: 3.53313	Sterimol/B3: 4.6925
Sterimol/B4: 5.52211	Sterimol/L: 17.2338

Surface and Volume Properties
Accessible surface: 557.482	Positive charged surface: 286.276	Negative charged surface: 271.206	Volume: 296.375
Hydrophobic surface: 368.794	Hydrophilic surface: 188.688

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01673379
ENAMINE-ZINC06557387