MMsINC Database Search


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

MMsINC code: MMs02187176

Type: Neutral
Formula: C₁₅H₁₁FO

SMILES:

Fc1ccccc1\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C15H11FO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-11H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9009 kcal/mol

Physical Properties
Molecular Weight: 226.25 g/mol	logS: -4.25849	SlogP: 3.7218	Reactive groups: 1

Topological Properties
Globularity: 4.25205e-07	Sterimol/B1: 2.0988	Sterimol/B2: 2.10158	Sterimol/B3: 3.27102
Sterimol/B4: 5.10517	Sterimol/L: 14.6452

Surface and Volume Properties
Accessible surface: 453.336	Positive charged surface: 206.329	Negative charged surface: 247.007	Volume: 221.375
Hydrophobic surface: 417.436	Hydrophilic surface: 35.9

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.