MMsINC Database Search


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MMsINC code: MMs01446231

Type: Neutral
Formula: C₁₄H₈F₅NO₂

SMILES:

Fc1cc(F)ccc1C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C14H8F5NO2/c15-8-1-6-11(12(16)7-8)13(21)20-9-2-4-10(5-3-9)22-14(17,18)19/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9382 kcal/mol

Physical Properties
Molecular Weight: 317.213 g/mol	logS: -5.13416	SlogP: 4.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0174452	Sterimol/B1: 2.13212	Sterimol/B2: 2.79773	Sterimol/B3: 3.55833
Sterimol/B4: 4.959	Sterimol/L: 16.9744

Surface and Volume Properties
Accessible surface: 483.463	Positive charged surface: 185.327	Negative charged surface: 298.136	Volume: 241
Hydrophobic surface: 331.582	Hydrophilic surface: 151.881

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.