MMsINC Database Search


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MMsINC code: MMs00012990

Type: Neutral
Formula: C₉H₉F₃O

SMILES:

FC(F)(F)c1cc(ccc1)C(O)C

InChI:

InChI=1/C9H9F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6,13H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9843 kcal/mol

Physical Properties
Molecular Weight: 190.164 g/mol	logS: -2.53966	SlogP: 3.1657	Reactive groups: 0

Topological Properties
Globularity: 0.102903	Sterimol/B1: 2.13014	Sterimol/B2: 2.6835	Sterimol/B3: 3.95728
Sterimol/B4: 5.32396	Sterimol/L: 10.7561

Surface and Volume Properties
Accessible surface: 356.407	Positive charged surface: 152.212	Negative charged surface: 204.195	Volume: 161
Hydrophobic surface: 187.476	Hydrophilic surface: 168.931

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.