MMsINC Database Search


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MMsINC code: MMs00044141

Type: Neutral
Formula: C₁₆H₉F₃O₃

SMILES:

FC(F)(F)c1cc(ccc1)C1=CC(Oc2c1ccc(O)c2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9441 kcal/mol

Physical Properties
Molecular Weight: 306.239 g/mol	logS: -5.24309	SlogP: 3.89049	Reactive groups: 0

Topological Properties
Globularity: 0.109859	Sterimol/B1: 2.25246	Sterimol/B2: 2.94045	Sterimol/B3: 5.56452
Sterimol/B4: 7.28845	Sterimol/L: 13.4513

Surface and Volume Properties
Accessible surface: 483.673	Positive charged surface: 204.271	Negative charged surface: 279.402	Volume: 249.625
Hydrophobic surface: 261.527	Hydrophilic surface: 222.146

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.