MMsINC Database Search


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

MMsINC code: MMs01043509

Type: Neutral
Formula: C₁₉H₁₃F₂NO

SMILES:

Fc1c(cccc1F)C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C19H13F2NO/c20-16-7-3-6-13(18(16)21)15-10-17(23)22-19-12-5-2-1-4-11(12)8-9-14(15)19/h1-9,15H,10H2,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4843 kcal/mol

Physical Properties
Molecular Weight: 309.315 g/mol	logS: -5.76306	SlogP: 4.5921	Reactive groups: 0

Topological Properties
Globularity: 0.201681	Sterimol/B1: 3.45627	Sterimol/B2: 4.34454	Sterimol/B3: 5.28976
Sterimol/B4: 5.43671	Sterimol/L: 13.9544

Surface and Volume Properties
Accessible surface: 501.633	Positive charged surface: 235.51	Negative charged surface: 255.052	Volume: 277.5
Hydrophobic surface: 447.6	Hydrophilic surface: 54.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.