MMsINC Database Search


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MMsINC code: MMs03006341

Type: Neutral
Formula: C₉H₇F₃O₂

SMILES:

FC(F)(F)C(OCc1ccccc1)=O

InChI:

InChI=1/C9H7F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.684 kcal/mol

Physical Properties
Molecular Weight: 204.147 g/mol	logS: -2.8496	SlogP: 2.9784	Reactive groups: 0

Topological Properties
Globularity: 0.102699	Sterimol/B1: 2.59591	Sterimol/B2: 3.61746	Sterimol/B3: 3.61829
Sterimol/B4: 3.6873	Sterimol/L: 12.5348

Surface and Volume Properties
Accessible surface: 383.149	Positive charged surface: 149.147	Negative charged surface: 234.002	Volume: 163.625
Hydrophobic surface: 220.701	Hydrophilic surface: 162.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.