MMsINC Database Search


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MMsINC code: MMs02120901

Type: Neutral
Formula: C₁₅H₁₂F₃NO₃

SMILES:

FC(F)(F)C(=O)NC(CC(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H12F3NO3/c16-15(17,18)14(22)19-12(8-13(20)21)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8H2,(H,19,22)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2876 kcal/mol

Physical Properties
Molecular Weight: 311.259 g/mol	logS: -4.36964	SlogP: 3.5495	Reactive groups: 0

Topological Properties
Globularity: 0.182499	Sterimol/B1: 3.09894	Sterimol/B2: 4.40445	Sterimol/B3: 4.5459
Sterimol/B4: 5.5618	Sterimol/L: 12.8262

Surface and Volume Properties
Accessible surface: 487.514	Positive charged surface: 207.937	Negative charged surface: 272.598	Volume: 258
Hydrophobic surface: 259.169	Hydrophilic surface: 228.345

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

MMs02120902
KEYORGANICS-ZINC04072846