MMsINC Database Search


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MMsINC code: MMs00024236

Type: Neutral
Formula: C₈H₆F₄O

SMILES:

Fc1ccc(cc1CO)C(F)(F)F

InChI:

InChI=1/C8H6F4O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3,13H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4176 kcal/mol

Physical Properties
Molecular Weight: 194.127 g/mol	logS: -2.50743	SlogP: 2.9147	Reactive groups: 0

Topological Properties
Globularity: 0.0473433	Sterimol/B1: 2.63703	Sterimol/B2: 2.63909	Sterimol/B3: 3.45049
Sterimol/B4: 4.64338	Sterimol/L: 9.82609

Surface and Volume Properties
Accessible surface: 336.217	Positive charged surface: 139.223	Negative charged surface: 196.993	Volume: 146.75
Hydrophobic surface: 177.932	Hydrophilic surface: 158.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.