MMsINC Database Search


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MMsINC code: MMs01628776

Type: Neutral
Formula: C₁₅H₁₂F₃NO₂

SMILES:

Fc1ccccc1CNC(=O)c1cc(OC(F)F)ccc1

InChI:

InChI=1/C15H12F3NO2/c16-13-7-2-1-4-11(13)9-19-14(20)10-5-3-6-12(8-10)21-15(17)18/h1-8,15H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9243 kcal/mol

Physical Properties
Molecular Weight: 295.26 g/mol	logS: -3.72814	SlogP: 4.0434	Reactive groups: 0

Topological Properties
Globularity: 0.0515599	Sterimol/B1: 2.42187	Sterimol/B2: 3.90723	Sterimol/B3: 4.55374
Sterimol/B4: 5.06278	Sterimol/L: 16.5866

Surface and Volume Properties
Accessible surface: 505.19	Positive charged surface: 246.427	Negative charged surface: 258.763	Volume: 254.5
Hydrophobic surface: 372.269	Hydrophilic surface: 132.921

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.