MMsINC Database Search


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MMsINC code: MMs02903806

Type: Neutral
Formula: C₁₃H₉F₃O₃

SMILES:

FC(F)(F)c1cc(OCc2oc(cc2)C=O)ccc1

InChI:

InChI=1/C13H9F3O3/c14-13(15,16)9-2-1-3-10(6-9)18-8-12-5-4-11(7-17)19-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5946 kcal/mol

Physical Properties
Molecular Weight: 270.206 g/mol	logS: -4.17031	SlogP: 4.2678	Reactive groups: 1

Topological Properties
Globularity: 0.0623938	Sterimol/B1: 2.50372	Sterimol/B2: 3.69906	Sterimol/B3: 4.12027
Sterimol/B4: 5.85488	Sterimol/L: 15.208

Surface and Volume Properties
Accessible surface: 472.749	Positive charged surface: 207.169	Negative charged surface: 265.58	Volume: 220.625
Hydrophobic surface: 278.652	Hydrophilic surface: 194.097

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.