MMsINC Database Search


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MMsINC code: MMs00590936

Type: Neutral
Formula: C₁₆H₉F₃O₃

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1ccccc1

InChI:

InChI=1/C16H9F3O3/c17-16(18,19)15-13(9-4-2-1-3-5-9)14(21)11-7-6-10(20)8-12(11)22-15/h1-8,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6891 kcal/mol

Physical Properties
Molecular Weight: 306.239 g/mol	logS: -5.27912	SlogP: 4.3608	Reactive groups: 1

Topological Properties
Globularity: 0.0663186	Sterimol/B1: 3.35798	Sterimol/B2: 3.38583	Sterimol/B3: 3.46598
Sterimol/B4: 5.80532	Sterimol/L: 14.875

Surface and Volume Properties
Accessible surface: 474.11	Positive charged surface: 220.655	Negative charged surface: 253.455	Volume: 248.875
Hydrophobic surface: 306.285	Hydrophilic surface: 167.825

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.