MMsINC Database Search


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

MMsINC code: MMs00971214

Type: Neutral
Formula: C₂₅H₁₈FNO₄

SMILES:

Fc1ccccc1CN1C=C(C(=O)c2ccc(cc2)C)C(=O)c2c1cc1OCOc1c2

InChI:

InChI=1/C25H18FNO4/c1-15-6-8-16(9-7-15)24(28)19-13-27(12-17-4-2-3-5-20(17)26)21-11-23-22(30-14-31-23)10-18(21)25(19)29/h2-11,13H,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.647 kcal/mol

Physical Properties
Molecular Weight: 415.42 g/mol	logS: -6.63935	SlogP: 5.09892	Reactive groups: 1

Topological Properties
Globularity: 0.0622943	Sterimol/B1: 3.00212	Sterimol/B2: 4.26041	Sterimol/B3: 6.52236
Sterimol/B4: 6.66403	Sterimol/L: 17.3215

Surface and Volume Properties
Accessible surface: 652.548	Positive charged surface: 371.479	Negative charged surface: 281.069	Volume: 379.25
Hydrophobic surface: 528.153	Hydrophilic surface: 124.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.