MMsINC Database Search


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MMsINC code: MMs01685080

Type: Neutral
Formula: C₁₈H₁₂F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C18H12F3NO3/c1-10-8-16(23)25-15-9-13(6-7-14(10)15)22-17(24)11-2-4-12(5-3-11)18(19,20)21/h2-9H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.714 kcal/mol

Physical Properties
Molecular Weight: 347.292 g/mol	logS: -6.12794	SlogP: 4.5915	Reactive groups: 0

Topological Properties
Globularity: 0.0139594	Sterimol/B1: 2.45439	Sterimol/B2: 2.72694	Sterimol/B3: 3.10404
Sterimol/B4: 6.35752	Sterimol/L: 17.5636

Surface and Volume Properties
Accessible surface: 553.323	Positive charged surface: 236.067	Negative charged surface: 317.257	Volume: 289.25
Hydrophobic surface: 347.245	Hydrophilic surface: 206.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.