MMsINC Database Search


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MMsINC code: MMs02550857

Type: Neutral
Formula: C₁₃H₉F₃O

SMILES:

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

InChI:

InChI=1/C13H9F3O/c14-10-3-1-8(2-4-10)13(17)9-5-11(15)7-12(16)6-9/h1-7,13,17H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3417 kcal/mol

Physical Properties
Molecular Weight: 238.208 g/mol	logS: -3.80874	SlogP: 3.2811	Reactive groups: 0

Topological Properties
Globularity: 0.179961	Sterimol/B1: 2.53343	Sterimol/B2: 3.50413	Sterimol/B3: 3.86468
Sterimol/B4: 5.14007	Sterimol/L: 11.944

Surface and Volume Properties
Accessible surface: 407.312	Positive charged surface: 173.165	Negative charged surface: 234.146	Volume: 203.75
Hydrophobic surface: 368.463	Hydrophilic surface: 38.849

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.