MMsINC Database Search


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MMsINC code: MMs00014637

Type: Neutral
Formula: C₁₁H₁₀F₃NO₃

SMILES:

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

InChI:

InChI=1/C11H10F3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.22 kcal/mol

Physical Properties
Molecular Weight: 261.199 g/mol	logS: -2.67131	SlogP: 1.78067	Reactive groups: 0

Topological Properties
Globularity: 0.161963	Sterimol/B1: 3.33993	Sterimol/B2: 3.5491	Sterimol/B3: 4.27242
Sterimol/B4: 5.45167	Sterimol/L: 11.1402

Surface and Volume Properties
Accessible surface: 431.202	Positive charged surface: 183.614	Negative charged surface: 247.588	Volume: 210.375
Hydrophobic surface: 208.906	Hydrophilic surface: 222.296

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

MMs00014638
ACROSORGANICS-ZINC02570091