MMsINC Database Search


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MMsINC code: MMs00477819

Type: Neutral
Formula: C₁₁H₉F₆NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)CC(O)(O)C(F)(F)F)ccc1

InChI:

InChI=1/C11H9F6NO3/c12-10(13,14)6-2-1-3-7(4-6)18-8(19)5-9(20,21)11(15,16)17/h1-4,20-21H,5H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8501 kcal/mol

Physical Properties
Molecular Weight: 317.185 g/mol	logS: -3.25931	SlogP: 3.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0560506	Sterimol/B1: 2.7906	Sterimol/B2: 3.09779	Sterimol/B3: 3.32386
Sterimol/B4: 5.97058	Sterimol/L: 13.5644

Surface and Volume Properties
Accessible surface: 462.629	Positive charged surface: 163.942	Negative charged surface: 298.687	Volume: 222.625
Hydrophobic surface: 157.935	Hydrophilic surface: 304.694

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

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.