MMsINC Database Search


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

MMsINC code: MMs01908561

Type: Neutral
Formula: C₁₆H₁₃FO₂

SMILES:

Fc1cc(C(=O)\C=C\c2ccc(cc2)C)c(O)cc1

InChI:

InChI=1/C16H13FO2/c1-11-2-4-12(5-3-11)6-8-15(18)14-10-13(17)7-9-16(14)19/h2-10,19H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9685 kcal/mol

Physical Properties
Molecular Weight: 256.276 g/mol	logS: -4.37046	SlogP: 3.73582	Reactive groups: 1

Topological Properties
Globularity: 0.00427722	Sterimol/B1: 2.09105	Sterimol/B2: 2.50526	Sterimol/B3: 3.85127
Sterimol/B4: 5.09062	Sterimol/L: 15.9283

Surface and Volume Properties
Accessible surface: 489.473	Positive charged surface: 245.029	Negative charged surface: 244.444	Volume: 246.625
Hydrophobic surface: 418.167	Hydrophilic surface: 71.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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.