MMsINC Database Search


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

MMsINC code: MMs00051500

Type: Neutral
Formula: C₁₈H₁₄F₄O₂

SMILES:

Fc1cc(ccc1)C(O)(C#CC(O)(C(F)(F)F)c1ccccc1)C

InChI:

InChI=1/C18H14F4O2/c1-16(23,14-8-5-9-15(19)12-14)10-11-17(24,18(20,21)22)13-6-3-2-4-7-13/h2-9,12,23-24H,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.044 kcal/mol

Physical Properties
Molecular Weight: 338.3 g/mol	logS: -5.35468	SlogP: 4.52961	Reactive groups: 0

Topological Properties
Globularity: 0.178247	Sterimol/B1: 2.31937	Sterimol/B2: 3.46155	Sterimol/B3: 4.862
Sterimol/B4: 7.24675	Sterimol/L: 13.2699

Surface and Volume Properties
Accessible surface: 538.476	Positive charged surface: 246.012	Negative charged surface: 292.465	Volume: 290.875
Hydrophobic surface: 361.004	Hydrophilic surface: 177.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.