MMsINC Database Search


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MMsINC code: MMs00271865

Type: Neutral
Formula: C₁₁H₁₀F₃NO₃

SMILES:

FC(F)(F)C(=O)NC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C11H10F3NO3/c12-11(13,14)10(18)15-8(6-9(16)17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7128 kcal/mol

Physical Properties
Molecular Weight: 261.199 g/mol	logS: -2.49176	SlogP: 2.3963	Reactive groups: 0

Topological Properties
Globularity: 0.166032	Sterimol/B1: 2.43566	Sterimol/B2: 3.1831	Sterimol/B3: 3.40052
Sterimol/B4: 7.27948	Sterimol/L: 12.2455

Surface and Volume Properties
Accessible surface: 436.045	Positive charged surface: 185.837	Negative charged surface: 250.208	Volume: 209.75
Hydrophobic surface: 203.615	Hydrophilic surface: 232.43

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

MMs00271866
ASINEX-ZINC02462049