MMsINC Database Search


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

MMsINC code: MMs01736132

Type: Neutral
Formula: C₁₅H₁₄FNO₃

SMILES:

Fc1ccc(cc1)C1N(CC=C)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C15H14FNO3/c1-3-8-17-13(10-4-6-11(16)7-5-10)12(9(2)18)14(19)15(17)20/h3-7,12-13H,1,8H2,2H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8705 kcal/mol

Physical Properties
Molecular Weight: 275.279 g/mol	logS: -2.79161	SlogP: 1.7648	Reactive groups: 0

Topological Properties
Globularity: 0.290019	Sterimol/B1: 3.75221	Sterimol/B2: 3.83525	Sterimol/B3: 5.39978
Sterimol/B4: 5.92884	Sterimol/L: 10.9552

Surface and Volume Properties
Accessible surface: 447.813	Positive charged surface: 250.025	Negative charged surface: 197.788	Volume: 249.75
Hydrophobic surface: 298.446	Hydrophilic surface: 149.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.