MMsINC Database Search


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MMsINC code: MMs02176442

Type: Neutral
Formula: C₁₂H₁₁F₆NO₂

SMILES:

FC(F)(F)C(C(=O)Nc1ccc(OCC)cc1)C(F)(F)F

InChI:

InChI=1/C12H11F6NO2/c1-2-21-8-5-3-7(4-6-8)19-10(20)9(11(13,14)15)12(16,17)18/h3-6,9H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7641 kcal/mol

Physical Properties
Molecular Weight: 315.213 g/mol	logS: -3.88702	SlogP: 4.6044	Reactive groups: 1

Topological Properties
Globularity: 0.0428654	Sterimol/B1: 3.38438	Sterimol/B2: 3.40226	Sterimol/B3: 3.61094
Sterimol/B4: 4.14494	Sterimol/L: 16.0141

Surface and Volume Properties
Accessible surface: 480.377	Positive charged surface: 214.218	Negative charged surface: 266.159	Volume: 238.125
Hydrophobic surface: 250.867	Hydrophilic surface: 229.51

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.