MMsINC Database Search


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MMsINC code: MMs01889240

Type: Tautomer
Formula: C₁₅H₁₃F₃O₃

SMILES:

FC(F)(F)C(=O)C=1CCC\C(=C\c2ccc(O)cc2)\C=1O

InChI:

InChI=1/C15H13F3O3/c16-15(17,18)14(21)12-3-1-2-10(13(12)20)8-9-4-6-11(19)7-5-9/h4-8,19-20H,1-3H2/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.785 kcal/mol

Physical Properties
Molecular Weight: 298.26 g/mol	logS: -3.54363	SlogP: 4.3229	Reactive groups: 1

Topological Properties
Globularity: 0.0969523	Sterimol/B1: 2.30245	Sterimol/B2: 3.77564	Sterimol/B3: 4.41497
Sterimol/B4: 6.19421	Sterimol/L: 12.9488

Surface and Volume Properties
Accessible surface: 475.292	Positive charged surface: 253.416	Negative charged surface: 221.876	Volume: 248.875
Hydrophobic surface: 281.824	Hydrophilic surface: 193.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01889239
IBS-ZINC04705521