MMsINC Database Search


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

MMsINC code: MMs02349738

Type: Neutral
Formula: C₁₅H₁₁F₂NO

SMILES:

Fc1cc(F)cc-2c1Cc1cc(NC(=O)C)ccc1-2

InChI:

InChI=1/C15H11F2NO/c1-8(19)18-11-2-3-12-9(4-11)5-14-13(12)6-10(16)7-15(14)17/h2-4,6-7H,5H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2503 kcal/mol

Physical Properties
Molecular Weight: 259.255 g/mol	logS: -4.7681	SlogP: 3.49437	Reactive groups: 0

Topological Properties
Globularity: 0.0138699	Sterimol/B1: 2.37994	Sterimol/B2: 2.65213	Sterimol/B3: 3.94609
Sterimol/B4: 3.99692	Sterimol/L: 15.278

Surface and Volume Properties
Accessible surface: 459.929	Positive charged surface: 241.276	Negative charged surface: 207.16	Volume: 232.625
Hydrophobic surface: 408.189	Hydrophilic surface: 51.74

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.