MMsINC Database Search


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MMsINC code: MMs03118834

Type: Tautomer
Formula: C₁₅H₁₃F₃O₃

SMILES:

FC(F)(F)C(=O)C1CCC\C(=C/c2cc(O)ccc2)\C1=O

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/h1,3,5,7-8,12,19H,2,4,6H2/b10-7+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0977 kcal/mol

Physical Properties
Molecular Weight: 298.26 g/mol	logS: -3.76182	SlogP: 3.6961	Reactive groups: 1

Topological Properties
Globularity: 0.074718	Sterimol/B1: 2.27649	Sterimol/B2: 3.35415	Sterimol/B3: 4.64813
Sterimol/B4: 5.06506	Sterimol/L: 14.5333

Surface and Volume Properties
Accessible surface: 479.794	Positive charged surface: 234.86	Negative charged surface: 244.934	Volume: 247.625
Hydrophobic surface: 276.089	Hydrophilic surface: 203.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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