MMsINC Database Search


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MMsINC code: MMs02548857

Type: Tautomer
Formula: C₁₃H₁₃F₃O₂

SMILES:

FC(F)(F)C(=O)\C=C(\O)/c1ccc(cc1)C(C)C

InChI:

InChI=1/C13H13F3O2/c1-8(2)9-3-5-10(6-4-9)11(17)7-12(18)13(14,15)16/h3-8,17H,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.191 kcal/mol

Physical Properties
Molecular Weight: 258.239 g/mol	logS: -4.45704	SlogP: 4.2602	Reactive groups: 1

Topological Properties
Globularity: 0.100988	Sterimol/B1: 2.67705	Sterimol/B2: 3.08973	Sterimol/B3: 3.883
Sterimol/B4: 6.01622	Sterimol/L: 13.065

Surface and Volume Properties
Accessible surface: 456.309	Positive charged surface: 227.086	Negative charged surface: 229.222	Volume: 224.625
Hydrophobic surface: 245.963	Hydrophilic surface: 210.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs02548853
OAKWOOD-ZINC04243658