MMsINC Database Search


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MMsINC code: MMs03118835

Type: Tautomer
Formula: C₁₅H₁₃F₃O₃

SMILES:

FC(F)(F)C(=O)C=1CCC\C(=C/c2cc(O)ccc2)\C=1O

InChI:

InChI=1/C15H13F3O3/c16-15(17,18)14(21)12-6-2-4-10(13(12)20)7-9-3-1-5-11(19)8-9/h1,3,5,7-8,19-20H,2,4,6H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9006 kcal/mol

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

Topological Properties
Globularity: 0.0638997	Sterimol/B1: 2.67158	Sterimol/B2: 2.96198	Sterimol/B3: 4.5508
Sterimol/B4: 5.3102	Sterimol/L: 14.9915

Surface and Volume Properties
Accessible surface: 481.41	Positive charged surface: 232.563	Negative charged surface: 248.846	Volume: 248.625
Hydrophobic surface: 271.673	Hydrophilic surface: 209.737

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:

MMs03118833
PUBCHEM-ZINC04397255