MMsINC Database Search


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MMsINC code: MMs01363981

Type: Neutral
Formula: C₁₈H₁₃F₆NO₃

SMILES:

FC(C(F)(F)Oc1ccc(cc1)\C=C\C(=O)Nc1ccc(O)cc1)C(F)(F)F

InChI:

InChI=1/C18H13F6NO3/c19-16(17(20,21)22)18(23,24)28-14-8-1-11(2-9-14)3-10-15(27)25-12-4-6-13(26)7-5-12/h1-10,16,26H,(H,25,27)/b10-3+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4785 kcal/mol

Physical Properties
Molecular Weight: 405.294 g/mol	logS: -5.7151	SlogP: 6.1758	Reactive groups: 0

Topological Properties
Globularity: 0.0108758	Sterimol/B1: 2.39333	Sterimol/B2: 2.45118	Sterimol/B3: 3.25707
Sterimol/B4: 6.43631	Sterimol/L: 21.4027

Surface and Volume Properties
Accessible surface: 614.633	Positive charged surface: 258.267	Negative charged surface: 356.367	Volume: 316.875
Hydrophobic surface: 348.634	Hydrophilic surface: 265.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.