MMsINC Database Search


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MMsINC code: MMs02890901

Type: Neutral
Formula: C₁₄H₁₀F₃NO₃

SMILES:

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

InChI:

InChI=1/C14H10F3NO3/c1-7(2)13(20)18-8-3-4-9-10(14(15,16)17)6-12(19)21-11(9)5-8/h3-6H,1H2,2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1442 kcal/mol

Physical Properties
Molecular Weight: 297.232 g/mol	logS: -4.57885	SlogP: 3.4858	Reactive groups: 0

Topological Properties
Globularity: 0.0240018	Sterimol/B1: 2.55525	Sterimol/B2: 3.11756	Sterimol/B3: 3.485
Sterimol/B4: 6.0771	Sterimol/L: 14.9192

Surface and Volume Properties
Accessible surface: 473.9	Positive charged surface: 197.947	Negative charged surface: 275.953	Volume: 240.125
Hydrophobic surface: 240.751	Hydrophilic surface: 233.149

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.