MMsINC Database Search


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MMsINC code: MMs00600840

Type: Neutral
Formula: C₉H₉F₃O

SMILES:

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

InChI:

InChI=1/C9H9F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8,13H,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9079 kcal/mol

Physical Properties
Molecular Weight: 190.164 g/mol	logS: -2.71281	SlogP: 3.10612	Reactive groups: 0

Topological Properties
Globularity: 0.0882342	Sterimol/B1: 2.83902	Sterimol/B2: 3.24365	Sterimol/B3: 3.51338
Sterimol/B4: 3.82908	Sterimol/L: 11.2615

Surface and Volume Properties
Accessible surface: 354.12	Positive charged surface: 155.284	Negative charged surface: 198.836	Volume: 160.125
Hydrophobic surface: 219.958	Hydrophilic surface: 134.162

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.