MMsINC Database Search


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MMsINC code: MMs00140478

Type: Neutral
Formula: C₁₇H₁₂F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)C2OC(=O)c3c(C2)cccc3)ccc1

InChI:

InChI=1/C17H12F3NO3/c18-17(19,20)11-5-3-6-12(9-11)21-15(22)14-8-10-4-1-2-7-13(10)16(23)24-14/h1-7,9,14H,8H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8634 kcal/mol

Physical Properties
Molecular Weight: 335.281 g/mol	logS: -5.00346	SlogP: 3.73707	Reactive groups: 0

Topological Properties
Globularity: 0.0176569	Sterimol/B1: 2.45646	Sterimol/B2: 2.54665	Sterimol/B3: 3.08459
Sterimol/B4: 6.57066	Sterimol/L: 16.8201

Surface and Volume Properties
Accessible surface: 533.61	Positive charged surface: 234.423	Negative charged surface: 299.187	Volume: 278.5
Hydrophobic surface: 331.191	Hydrophilic surface: 202.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.