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MMsINC code: MMs01525205

Type: Neutral
Formula: C₁₈H₁₂F₂N₂O₄

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)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.154 kcal/mol

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

Topological Properties
Globularity: 0.0124362	Sterimol/B1: 2.10092	Sterimol/B2: 2.54725	Sterimol/B3: 3.74026
Sterimol/B4: 7.40636	Sterimol/L: 18.3747

Surface and Volume Properties
Accessible surface: 582.124	Positive charged surface: 288.464	Negative charged surface: 293.66	Volume: 303.625
Hydrophobic surface: 311.639	Hydrophilic surface: 270.485

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

MMs01525206
ENAMINE-ZINC03616559