MMsINC Database Search


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MMsINC code: MMs00500304

Type: Neutral
Formula: C₁₂H₁₀F₆O₃

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1cc(ccc1OC(=O)C)C

InChI:

InChI=1/C12H10F6O3/c1-6-3-4-9(21-7(2)19)8(5-6)10(20,11(13,14)15)12(16,17)18/h3-5,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.81 kcal/mol

Physical Properties
Molecular Weight: 316.197 g/mol	logS: -4.14932	SlogP: 4.38382	Reactive groups: 0

Topological Properties
Globularity: 0.12952	Sterimol/B1: 3.51864	Sterimol/B2: 3.83784	Sterimol/B3: 3.88835
Sterimol/B4: 5.70589	Sterimol/L: 11.755

Surface and Volume Properties
Accessible surface: 442.588	Positive charged surface: 182.644	Negative charged surface: 259.944	Volume: 227.375
Hydrophobic surface: 239.781	Hydrophilic surface: 202.807

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.