MMsINC Database Search


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

MMsINC code: MMs01944504

Type: Neutral
Formula: C₁₆H₁₂FNO₃

SMILES:

Fc1ccccc1CN1c2c(cc(OC)cc2)C(=O)C1=O

InChI:

InChI=1/C16H12FNO3/c1-21-11-6-7-14-12(8-11)15(19)16(20)18(14)9-10-4-2-3-5-13(10)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9581 kcal/mol

Physical Properties
Molecular Weight: 285.274 g/mol	logS: -4.04799	SlogP: 2.8302	Reactive groups: 0

Topological Properties
Globularity: 0.0879796	Sterimol/B1: 3.07758	Sterimol/B2: 3.30103	Sterimol/B3: 3.85729
Sterimol/B4: 6.88841	Sterimol/L: 14.5905

Surface and Volume Properties
Accessible surface: 477.638	Positive charged surface: 286.476	Negative charged surface: 191.161	Volume: 254.875
Hydrophobic surface: 371.54	Hydrophilic surface: 106.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.