MMsINC Database Search


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MMsINC code: MMs00579598

Type: Neutral
Formula: C₁₈H₁₅F₆NO₂

SMILES:

FC(F)(C(F)Oc1ccc(cc1)C(=O)NCCc1ccccc1)C(F)(F)F

InChI:

InChI=1/C18H15F6NO2/c19-16(17(20,21)18(22,23)24)27-14-8-6-13(7-9-14)15(26)25-11-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9317 kcal/mol

Physical Properties
Molecular Weight: 391.311 g/mol	logS: -5.40151	SlogP: 5.79077	Reactive groups: 0

Topological Properties
Globularity: 0.0304287	Sterimol/B1: 3.47379	Sterimol/B2: 3.61687	Sterimol/B3: 3.62196
Sterimol/B4: 5.40462	Sterimol/L: 20.7847

Surface and Volume Properties
Accessible surface: 620.794	Positive charged surface: 261.834	Negative charged surface: 358.959	Volume: 315.25
Hydrophobic surface: 392.812	Hydrophilic surface: 227.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.