MMsINC Database Search


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MMsINC code: MMs00539559

Type: Neutral
Formula: C₁₈H₁₅F₆NO₃

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)NCCOc1cc(OC)ccc1

InChI:

InChI=1/C18H15F6NO3/c1-27-14-3-2-4-15(10-14)28-6-5-25-16(26)11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h2-4,7-10H,5-6H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6682 kcal/mol

Physical Properties
Molecular Weight: 407.31 g/mol	logS: -5.53921	SlogP: 5.1646	Reactive groups: 0

Topological Properties
Globularity: 0.0481171	Sterimol/B1: 2.24859	Sterimol/B2: 3.06821	Sterimol/B3: 4.55225
Sterimol/B4: 7.26512	Sterimol/L: 18.0971

Surface and Volume Properties
Accessible surface: 636.87	Positive charged surface: 295.61	Negative charged surface: 341.259	Volume: 322.875
Hydrophobic surface: 375.948	Hydrophilic surface: 260.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.