MMsINC Database Search


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MMsINC code: MMs01454227

Type: Neutral
Formula: C₁₄H₁₂F₃NO₂

SMILES:

FC(F)(F)CNC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C14H12F3NO2/c1-20-12-7-10-5-3-2-4-9(10)6-11(12)13(19)18-8-14(15,16)17/h2-7H,8H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0923 kcal/mol

Physical Properties
Molecular Weight: 283.249 g/mol	logS: -4.54226	SlogP: 3.5604	Reactive groups: 0

Topological Properties
Globularity: 0.0181748	Sterimol/B1: 2.47489	Sterimol/B2: 2.6341	Sterimol/B3: 2.6424
Sterimol/B4: 9.09662	Sterimol/L: 14.4791

Surface and Volume Properties
Accessible surface: 490.324	Positive charged surface: 252.579	Negative charged surface: 225.529	Volume: 239.5
Hydrophobic surface: 343.113	Hydrophilic surface: 147.211

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.