MMsINC Database Search


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MMsINC code: MMs01739605

Type: Neutral
Formula: C₁₆H₁₀F₃NO₃

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1ccc(N)cc1

InChI:

InChI=1/C16H10F3NO3/c17-16(18,19)15-13(8-1-3-9(20)4-2-8)14(22)11-6-5-10(21)7-12(11)23-15/h1-7,21H,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5612 kcal/mol

Physical Properties
Molecular Weight: 321.254 g/mol	logS: -5	SlogP: 3.943	Reactive groups: 1

Topological Properties
Globularity: 0.0561268	Sterimol/B1: 2.36323	Sterimol/B2: 4.42414	Sterimol/B3: 4.6391
Sterimol/B4: 4.72787	Sterimol/L: 15.6944

Surface and Volume Properties
Accessible surface: 493.599	Positive charged surface: 251.533	Negative charged surface: 242.067	Volume: 259.125
Hydrophobic surface: 265.617	Hydrophilic surface: 227.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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.