MMsINC Database Search


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MMsINC code: MMs01889239

Type: Neutral
Formula: C₁₅H₁₃F₃O₃

SMILES:

FC(F)(F)C(=O)C1CCC\C(=C\c2ccc(O)cc2)\C1=O

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/h4-8,12,19H,1-3H2/b10-8-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6387 kcal/mol

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

Topological Properties
Globularity: 0.126222	Sterimol/B1: 2.48596	Sterimol/B2: 3.52516	Sterimol/B3: 4.61378
Sterimol/B4: 6.74831	Sterimol/L: 12.8337

Surface and Volume Properties
Accessible surface: 479.342	Positive charged surface: 252.635	Negative charged surface: 226.707	Volume: 247.125
Hydrophobic surface: 295.458	Hydrophilic surface: 183.884

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

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Ions/Tautomers related molecules

MMs01889240
IBS-ZINC04705521