MMsINC Database Search


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MMsINC code: MMs01508976

Type: Neutral
Formula: C₁₆H₁₁F₄NO₂

SMILES:

Fc1cc(ccc1)\C=C\C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C16H11F4NO2/c17-12-3-1-2-11(10-12)4-9-15(22)21-13-5-7-14(8-6-13)23-16(18,19)20/h1-10H,(H,21,22)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.601 kcal/mol

Physical Properties
Molecular Weight: 325.261 g/mol	logS: -5.345	SlogP: 4.7961	Reactive groups: 0

Topological Properties
Globularity: 0.0121544	Sterimol/B1: 2.81036	Sterimol/B2: 3.0178	Sterimol/B3: 3.17173
Sterimol/B4: 5.02245	Sterimol/L: 18.9509

Surface and Volume Properties
Accessible surface: 534.418	Positive charged surface: 215.535	Negative charged surface: 318.883	Volume: 269.375
Hydrophobic surface: 373.752	Hydrophilic surface: 160.666

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.