MMsINC Database Search


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MMsINC code: MMs00594318

Type: Neutral
Formula: C₁₈H₁₃F₃O₃

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2C)C(=O)C=1c1ccccc1C

InChI:

InChI=1/C18H13F3O3/c1-9-5-3-4-6-11(9)14-15(23)12-7-8-13(22)10(2)16(12)24-17(14)18(19,20)21/h3-8,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7775 kcal/mol

Physical Properties
Molecular Weight: 334.293 g/mol	logS: -5.91351	SlogP: 4.97764	Reactive groups: 1

Topological Properties
Globularity: 0.124022	Sterimol/B1: 2.2189	Sterimol/B2: 4.40072	Sterimol/B3: 5.14198
Sterimol/B4: 6.29357	Sterimol/L: 14.9242

Surface and Volume Properties
Accessible surface: 511.095	Positive charged surface: 258.234	Negative charged surface: 252.861	Volume: 284.375
Hydrophobic surface: 362.691	Hydrophilic surface: 148.404

Pharmacophoric Properties
Hydrogen bond donors: 1	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.