MMsINC Database Search


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

MMsINC code: MMs01717884

Type: Neutral
Formula: C₁₇H₁₃FO₃

SMILES:

Fc1ccccc1C(=O)\C=C\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H13FO3/c1-21-17(20)13-9-6-12(7-10-13)8-11-16(19)14-4-2-3-5-15(14)18/h2-11H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1906 kcal/mol

Physical Properties
Molecular Weight: 284.286 g/mol	logS: -4.64022	SlogP: 3.5084	Reactive groups: 1

Topological Properties
Globularity: 0.00233343	Sterimol/B1: 2.37496	Sterimol/B2: 2.37515	Sterimol/B3: 2.89193
Sterimol/B4: 6.44541	Sterimol/L: 17.471

Surface and Volume Properties
Accessible surface: 524.384	Positive charged surface: 283.253	Negative charged surface: 241.131	Volume: 270
Hydrophobic surface: 453.431	Hydrophilic surface: 70.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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.