MMsINC Database Search


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MMsINC code: MMs00594317

Type: Neutral
Formula: C₁₇H₁₁F₃O₃

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2C)C(=O)C=1c1ccccc1

InChI:

InChI=1/C17H11F3O3/c1-9-12(21)8-7-11-14(22)13(10-5-3-2-4-6-10)16(17(18,19)20)23-15(9)11/h2-8,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4009 kcal/mol

Physical Properties
Molecular Weight: 320.266 g/mol	logS: -5.43959	SlogP: 4.66922	Reactive groups: 1

Topological Properties
Globularity: 0.0629653	Sterimol/B1: 3.10331	Sterimol/B2: 3.11349	Sterimol/B3: 3.75823
Sterimol/B4: 6.47981	Sterimol/L: 14.9465

Surface and Volume Properties
Accessible surface: 488.561	Positive charged surface: 241.455	Negative charged surface: 247.105	Volume: 264.125
Hydrophobic surface: 334.417	Hydrophilic surface: 154.144

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.