MMsINC Database Search


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

MMsINC code: MMs02684797

Type: Neutral
Formula: C₁₈H₁₆FNO₂

SMILES:

Fc1ccc(NC(=O)c2ccc(cc2)C#CC(O)(C)C)cc1

InChI:

InChI=1/C18H16FNO2/c1-18(2,22)12-11-13-3-5-14(6-4-13)17(21)20-16-9-7-15(19)8-10-16/h3-10,22H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7742 kcal/mol

Physical Properties
Molecular Weight: 297.329 g/mol	logS: -5.00353	SlogP: 3.20041	Reactive groups: 0

Topological Properties
Globularity: 0.016262	Sterimol/B1: 2.31209	Sterimol/B2: 3.11148	Sterimol/B3: 3.46731
Sterimol/B4: 5.56938	Sterimol/L: 19.2388

Surface and Volume Properties
Accessible surface: 578.385	Positive charged surface: 315.579	Negative charged surface: 262.806	Volume: 289.625
Hydrophobic surface: 454.705	Hydrophilic surface: 123.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.