MMsINC Database Search


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

MMsINC code: MMs00017979

Type: Neutral
Formula: C₁₆H₁₃FO

SMILES:

Fc1ccc(cc1)\C=C\C(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13FO/c1-12-2-7-14(8-3-12)16(18)11-6-13-4-9-15(17)10-5-13/h2-11H,1H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9368 kcal/mol

Physical Properties
Molecular Weight: 240.277 g/mol	logS: -4.73241	SlogP: 4.03022	Reactive groups: 1

Topological Properties
Globularity: 0.00315669	Sterimol/B1: 2.10428	Sterimol/B2: 2.51214	Sterimol/B3: 3.23172
Sterimol/B4: 5.4921	Sterimol/L: 15.9347

Surface and Volume Properties
Accessible surface: 480.547	Positive charged surface: 227.568	Negative charged surface: 252.979	Volume: 243.125
Hydrophobic surface: 445.704	Hydrophilic surface: 34.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.