MMsINC Database Search


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MMsINC code: MMs02890900

Type: Neutral
Formula: C₁₃H₈F₃NO₃

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(NC(=O)C=C)c2)=O

InChI:

InChI=1/C13H8F3NO3/c1-2-11(18)17-7-3-4-8-9(13(14,15)16)6-12(19)20-10(8)5-7/h2-6H,1H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6251 kcal/mol

Physical Properties
Molecular Weight: 283.205 g/mol	logS: -4.5619	SlogP: 3.0957	Reactive groups: 0

Topological Properties
Globularity: 0.0194424	Sterimol/B1: 2.55563	Sterimol/B2: 2.83076	Sterimol/B3: 4.61581
Sterimol/B4: 4.8959	Sterimol/L: 15.0397

Surface and Volume Properties
Accessible surface: 447.687	Positive charged surface: 178.688	Negative charged surface: 268.998	Volume: 223.625
Hydrophobic surface: 204.273	Hydrophilic surface: 243.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.