MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00702313

Type: Neutral
Formula: C₁₄H₈F₅NO

SMILES:

Fc1c(C(=O)Nc2cc(ccc2)C)c(F)c(F)c(F)c1F

InChI:

InChI=1/C14H8F5NO/c1-6-3-2-4-7(5-6)20-14(21)8-9(15)11(17)13(19)12(18)10(8)16/h2-5H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3411 kcal/mol

Physical Properties
Molecular Weight: 301.214 g/mol	logS: -5.30369	SlogP: 3.94282	Reactive groups: 0

Topological Properties
Globularity: 0.0491574	Sterimol/B1: 2.48761	Sterimol/B2: 2.66083	Sterimol/B3: 3.66641
Sterimol/B4: 5.68954	Sterimol/L: 14.9428

Surface and Volume Properties
Accessible surface: 469.731	Positive charged surface: 200.907	Negative charged surface: 268.824	Volume: 232.875
Hydrophobic surface: 429.745	Hydrophilic surface: 39.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.