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MMsINC code: MMs02999812

Type: Neutral
Formula: C₁₂H₉F₄NO₃

SMILES:

Fc1ccc(cc1NC(=O)C1CC1C(O)=O)C(F)(F)F

InChI:

InChI=1/C12H9F4NO3/c13-8-2-1-5(12(14,15)16)3-9(8)17-10(18)6-4-7(6)11(19)20/h1-3,6-7H,4H2,(H,17,18)(H,19,20)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3012 kcal/mol

Physical Properties
Molecular Weight: 291.2 g/mol	logS: -2.79791	SlogP: 2.8152	Reactive groups: 0

Topological Properties
Globularity: 0.126142	Sterimol/B1: 3.88035	Sterimol/B2: 3.92844	Sterimol/B3: 4.10407
Sterimol/B4: 4.79978	Sterimol/L: 12.4907

Surface and Volume Properties
Accessible surface: 460.462	Positive charged surface: 206.965	Negative charged surface: 253.496	Volume: 220.5
Hydrophobic surface: 225.403	Hydrophilic surface: 235.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02999813
PUBCHEM-ZINC03135755