MMsINC Database Search


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MMsINC code: MMs01298488

Type: Neutral
Formula: C₁₆H₁₀F₃NO₃

SMILES:

FC(F)(F)C=1Oc2c(cc(C)c(O)c2)C(=O)C=1c1ncccc1

InChI:

InChI=1/C16H10F3NO3/c1-8-6-9-12(7-11(8)21)23-15(16(17,18)19)13(14(9)22)10-4-2-3-5-20-10/h2-7,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1234 kcal/mol

Physical Properties
Molecular Weight: 321.254 g/mol	logS: -4.33437	SlogP: 4.06422	Reactive groups: 1

Topological Properties
Globularity: 0.0362291	Sterimol/B1: 2.3883	Sterimol/B2: 2.8809	Sterimol/B3: 3.19951
Sterimol/B4: 6.78201	Sterimol/L: 14.8893

Surface and Volume Properties
Accessible surface: 497.848	Positive charged surface: 256.724	Negative charged surface: 241.124	Volume: 260.875
Hydrophobic surface: 331.241	Hydrophilic surface: 166.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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.