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MMsINC code: MMs01721559

Type: Neutral
Formula: C₁₈H₁₂F₂N₂O₄

SMILES:

FC(F)Oc1ccc(cc1)\C=C(\C(=O)Nc1ccc(cc1)C(O)=O)/C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3468 kcal/mol

Physical Properties
Molecular Weight: 358.3 g/mol	logS: -4.3513	SlogP: 3.95178	Reactive groups: 0

Topological Properties
Globularity: 0.0221531	Sterimol/B1: 2.20924	Sterimol/B2: 3.95101	Sterimol/B3: 4.05637
Sterimol/B4: 4.14223	Sterimol/L: 20.7319

Surface and Volume Properties
Accessible surface: 582.851	Positive charged surface: 283.176	Negative charged surface: 299.675	Volume: 302.875
Hydrophobic surface: 305.092	Hydrophilic surface: 277.759

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01721560
ENAMINE-ZINC07060498