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MMsINC code: MMs01525206

Type: Ionized
Formula: C₁₈H₁₁F₂N₂O₄-

SMILES:

FC(F)Oc1ccccc1\C=C(\C(=O)Nc1ccc(cc1)C(=O)[O-])/C#N

InChI:

InChI=1/C18H12F2N2O4/c19-18(20)26-15-4-2-1-3-12(15)9-13(10-21)16(23)22-14-7-5-11(6-8-14)17(24)25/h1-9,18H,(H,22,23)(H,24,25)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9271 kcal/mol

Physical Properties
Molecular Weight: 357.292 g/mol	logS: -4.61175	SlogP: 2.61708	Reactive groups: 0

Topological Properties
Globularity: 0.056428	Sterimol/B1: 2.55725	Sterimol/B2: 3.79217	Sterimol/B3: 4.06683
Sterimol/B4: 6.70523	Sterimol/L: 18.2189

Surface and Volume Properties
Accessible surface: 576.581	Positive charged surface: 255.764	Negative charged surface: 320.817	Volume: 307.25
Hydrophobic surface: 322.755	Hydrophilic surface: 253.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01525205
ENAMINE-ZINC03616559