MMsINC Database Search


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

MMsINC code: MMs02113340

Type: Neutral
Formula: C₂₃H₁₅F₃O

SMILES:

FC(F)(F)c1ccccc1CC1=C(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C23H15F3O/c24-23(25,26)20-13-7-4-10-16(20)14-19-21(15-8-2-1-3-9-15)17-11-5-6-12-18(17)22(19)27/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.06 kcal/mol

Physical Properties
Molecular Weight: 364.366 g/mol	logS: -6.99101	SlogP: 6.07506	Reactive groups: 1

Topological Properties
Globularity: 0.185057	Sterimol/B1: 2.49992	Sterimol/B2: 3.62477	Sterimol/B3: 4.81645
Sterimol/B4: 9.2332	Sterimol/L: 13.9716

Surface and Volume Properties
Accessible surface: 562.287	Positive charged surface: 259.416	Negative charged surface: 302.871	Volume: 330.375
Hydrophobic surface: 439.493	Hydrophilic surface: 122.794

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.