MMsINC Database Search


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MMsINC code: MMs00052993

Type: Neutral
Formula: C₉H₆F₆O

SMILES:

FC(C(F)(F)Oc1ccccc1)C(F)(F)F

InChI:

InChI=1/C9H6F6O/c10-7(8(11,12)13)9(14,15)16-6-4-2-1-3-5-6/h1-5,7H/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2203 kcal/mol

Physical Properties
Molecular Weight: 244.134 g/mol	logS: -3.60124	SlogP: 4.8183	Reactive groups: 0

Topological Properties
Globularity: 0.0401391	Sterimol/B1: 2.62431	Sterimol/B2: 2.65492	Sterimol/B3: 3.43192
Sterimol/B4: 4.39684	Sterimol/L: 12.6264

Surface and Volume Properties
Accessible surface: 383.782	Positive charged surface: 128.776	Negative charged surface: 255.007	Volume: 170.625
Hydrophobic surface: 208.775	Hydrophilic surface: 175.007

Pharmacophoric Properties
Hydrogen bond donors: 0	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.