MMsINC Database Search


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MMsINC code: MMs00008724

Type: Neutral
Formula: C₈H₇F₃O

SMILES:

FC(F)(F)C(O)c1ccccc1

InChI:

InChI=1/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.772 kcal/mol

Physical Properties
Molecular Weight: 176.137 g/mol	logS: -2.23889	SlogP: 2.7977	Reactive groups: 0

Topological Properties
Globularity: 0.129249	Sterimol/B1: 2.91831	Sterimol/B2: 3.34774	Sterimol/B3: 3.57633
Sterimol/B4: 3.87264	Sterimol/L: 10.3492

Surface and Volume Properties
Accessible surface: 326.802	Positive charged surface: 128.727	Negative charged surface: 198.075	Volume: 142
Hydrophobic surface: 190.565	Hydrophilic surface: 136.237

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.