MMsINC Database Search


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MMsINC code: MMs02550245

Type: Neutral
Formula: C₁₄H₁₂F₂O

SMILES:

Fc1cc(cc(F)c1)C(O)c1ccc(cc1)C

InChI:

InChI=1/C14H12F2O/c1-9-2-4-10(5-3-9)14(17)11-6-12(15)8-13(16)7-11/h2-8,14,17H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0432 kcal/mol

Physical Properties
Molecular Weight: 234.245 g/mol	logS: -3.98768	SlogP: 3.45042	Reactive groups: 0

Topological Properties
Globularity: 0.162862	Sterimol/B1: 2.51185	Sterimol/B2: 3.77473	Sterimol/B3: 3.94741
Sterimol/B4: 5.28127	Sterimol/L: 12.7909

Surface and Volume Properties
Accessible surface: 434.983	Positive charged surface: 209.917	Negative charged surface: 225.066	Volume: 217.125
Hydrophobic surface: 396.712	Hydrophilic surface: 38.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.