MMsINC Database Search


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

MMsINC code: MMs02123728

Type: Neutral
Formula: C₁₆H₁₂FNO

SMILES:

Fc1cc(ccc1)CN1c2c(C=CC1=O)cccc2

InChI:

InChI=1/C16H12FNO/c17-14-6-3-4-12(10-14)11-18-15-7-2-1-5-13(15)8-9-16(18)19/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3902 kcal/mol

Physical Properties
Molecular Weight: 253.276 g/mol	logS: -4.17208	SlogP: 3.6521	Reactive groups: 0

Topological Properties
Globularity: 0.139012	Sterimol/B1: 2.90004	Sterimol/B2: 2.94387	Sterimol/B3: 4.00159
Sterimol/B4: 7.00601	Sterimol/L: 11.963

Surface and Volume Properties
Accessible surface: 446.518	Positive charged surface: 226.411	Negative charged surface: 220.106	Volume: 240.25
Hydrophobic surface: 408.247	Hydrophilic surface: 38.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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.