MMsINC Database Search


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MMsINC code: MMs00579597

Type: Neutral
Formula: C₁₈H₁₅F₆NO₃

SMILES:

FC(F)(C(F)Oc1ccc(cc1)C(=O)NCCOc1ccccc1)C(F)(F)F

InChI:

InChI=1/C18H15F6NO3/c19-16(17(20,21)18(22,23)24)28-14-8-6-12(7-9-14)15(26)25-10-11-27-13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8244 kcal/mol

Physical Properties
Molecular Weight: 407.31 g/mol	logS: -5.41686	SlogP: 5.6271	Reactive groups: 0

Topological Properties
Globularity: 0.0364743	Sterimol/B1: 2.32159	Sterimol/B2: 3.33042	Sterimol/B3: 3.65576
Sterimol/B4: 8.41012	Sterimol/L: 17.904

Surface and Volume Properties
Accessible surface: 642.39	Positive charged surface: 280.028	Negative charged surface: 362.362	Volume: 323.125
Hydrophobic surface: 412.167	Hydrophilic surface: 230.223

Pharmacophoric Properties
Hydrogen bond donors: 1	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.