MMsINC Database Search


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MMsINC code: MMs02550854

Type: Neutral
Formula: C₁₃H₉F₃O

SMILES:

Fc1cc(ccc1F)C(O)c1ccc(F)cc1

InChI:

InChI=1/C13H9F3O/c14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(16)7-9/h1-7,13,17H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7564 kcal/mol

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

Topological Properties
Globularity: 0.180917	Sterimol/B1: 2.50445	Sterimol/B2: 3.59512	Sterimol/B3: 3.8229
Sterimol/B4: 5.00802	Sterimol/L: 12.1753

Surface and Volume Properties
Accessible surface: 405.738	Positive charged surface: 173.943	Negative charged surface: 231.794	Volume: 202.5
Hydrophobic surface: 367.77	Hydrophilic surface: 37.968

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.