MMsINC Database Search


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MMsINC code: MMs02296174

Type: Neutral
Formula: C₁₁H₁₂F₃NO₂

SMILES:

FC(F)(F)CNC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C11H12F3NO2/c12-11(13,14)7-15-9(10(16)17)6-8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3277 kcal/mol

Physical Properties
Molecular Weight: 247.216 g/mol	logS: -2.26568	SlogP: 2.25407	Reactive groups: 0

Topological Properties
Globularity: 0.163684	Sterimol/B1: 3.02572	Sterimol/B2: 3.6105	Sterimol/B3: 4.15905
Sterimol/B4: 5.5951	Sterimol/L: 11.0722

Surface and Volume Properties
Accessible surface: 429.656	Positive charged surface: 210.925	Negative charged surface: 218.731	Volume: 212
Hydrophobic surface: 240.152	Hydrophilic surface: 189.504

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02296175
NCID-ZINC01658236