MMsINC Database Search


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MMsINC code: MMs03071384

Type: Neutral
Formula: C₁₉H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccccc1-c1nc2c(cccc2CC)c(c1)C(O)=O

InChI:

InChI=1/C19H14F3NO2/c1-2-11-6-5-8-12-14(18(24)25)10-16(23-17(11)12)13-7-3-4-9-15(13)19(20,21)22/h3-10H,2H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8038 kcal/mol

Physical Properties
Molecular Weight: 345.32 g/mol	logS: -6.07024	SlogP: 5.49267	Reactive groups: 0

Topological Properties
Globularity: 0.148504	Sterimol/B1: 2.28087	Sterimol/B2: 2.532	Sterimol/B3: 5.75162
Sterimol/B4: 9.98318	Sterimol/L: 14.1555

Surface and Volume Properties
Accessible surface: 528.164	Positive charged surface: 263.083	Negative charged surface: 257.983	Volume: 298.875
Hydrophobic surface: 344.311	Hydrophilic surface: 183.853

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03071385
PUBCHEM-ZINC03756737