MMsINC Database Search


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MMsINC code: MMs03296156

Type: Neutral
Formula: C₁₂H₉F₃O

SMILES:

FC(F)(F)C(O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H9F3O/c13-12(14,15)11(16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11,16H/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5455 kcal/mol

Physical Properties
Molecular Weight: 226.197 g/mol	logS: -4.11677	SlogP: 3.9509	Reactive groups: 0

Topological Properties
Globularity: 0.0570132	Sterimol/B1: 2.90728	Sterimol/B2: 3.22775	Sterimol/B3: 4.03517
Sterimol/B4: 4.30025	Sterimol/L: 12.3888

Surface and Volume Properties
Accessible surface: 397.081	Positive charged surface: 158.91	Negative charged surface: 227.1	Volume: 190.625
Hydrophobic surface: 261.653	Hydrophilic surface: 135.428

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.