MMsINC Database Search


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MMsINC code: MMs00020136

Type: Neutral
Formula: C₁₄H₁₁F₃O

SMILES:

FC(F)(F)c1ccc(cc1)C(O)c1ccccc1

InChI:

InChI=1/C14H11F3O/c15-14(16,17)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9,13,18H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4104 kcal/mol

Physical Properties
Molecular Weight: 252.235 g/mol	logS: -3.98035	SlogP: 4.1941	Reactive groups: 0

Topological Properties
Globularity: 0.163947	Sterimol/B1: 2.51507	Sterimol/B2: 3.60078	Sterimol/B3: 3.63473
Sterimol/B4: 5.56633	Sterimol/L: 12.7592

Surface and Volume Properties
Accessible surface: 438.02	Positive charged surface: 173.479	Negative charged surface: 264.541	Volume: 221.875
Hydrophobic surface: 296.083	Hydrophilic surface: 141.937

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.