MMsINC Database Search


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MMsINC code: MMs01290657

Type: Neutral
Formula: C₁₂H₁₁F₃NO₃-

SMILES:

FC(F)(F)C(NC(=O)Cc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C12H12F3NO3/c13-12(14,15)9(7-11(18)19)16-10(17)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)(H,18,19)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1316 kcal/mol

Physical Properties
Molecular Weight: 274.218 g/mol	logS: -2.81368	SlogP: 0.83607	Reactive groups: 0

Topological Properties
Globularity: 0.0911831	Sterimol/B1: 2.35394	Sterimol/B2: 4.18708	Sterimol/B3: 4.29738
Sterimol/B4: 4.43076	Sterimol/L: 13.1854

Surface and Volume Properties
Accessible surface: 456.697	Positive charged surface: 209.359	Negative charged surface: 247.338	Volume: 223.25
Hydrophobic surface: 262.663	Hydrophilic surface: 194.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01290658
ENAMINE-ZINC03121676