MMsINC Database Search


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

MMsINC code: MMs02098696

Type: Neutral
Formula: C₁₆H₁₁F₂NO

SMILES:

Fc1cc(F)ccc1Oc1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C16H11F2NO/c1-10-8-16(19-14-5-3-2-4-12(10)14)20-15-7-6-11(17)9-13(15)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7704 kcal/mol

Physical Properties
Molecular Weight: 271.266 g/mol	logS: -5.13127	SlogP: 4.61372	Reactive groups: 0

Topological Properties
Globularity: 0.0821493	Sterimol/B1: 2.44653	Sterimol/B2: 3.69016	Sterimol/B3: 3.90081
Sterimol/B4: 7.54783	Sterimol/L: 13.2741

Surface and Volume Properties
Accessible surface: 478.956	Positive charged surface: 239.804	Negative charged surface: 233.474	Volume: 244.875
Hydrophobic surface: 465.229	Hydrophilic surface: 13.727

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.