MMsINC Database Search


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MMsINC code: MMs00767307

Type: Neutral
Formula: C₂₂H₁₃F₃O₃

SMILES:

Fc1cc(C(=O)\C=C\c2ccc(F)cc2)c(OC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C22H13F3O3/c23-16-6-1-14(2-7-16)3-11-20(26)19-13-18(25)10-12-21(19)28-22(27)15-4-8-17(24)9-5-15/h1-13H/b11-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.82 kcal/mol

Physical Properties
Molecular Weight: 382.337 g/mol	logS: -6.96251	SlogP: 5.2192	Reactive groups: 1

Topological Properties
Globularity: 0.0457819	Sterimol/B1: 3.13011	Sterimol/B2: 3.46616	Sterimol/B3: 4.05104
Sterimol/B4: 9.46991	Sterimol/L: 16.7878

Surface and Volume Properties
Accessible surface: 620.021	Positive charged surface: 274.612	Negative charged surface: 345.409	Volume: 331.625
Hydrophobic surface: 576.612	Hydrophilic surface: 43.409

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.