MMsINC Database Search


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MMsINC code: MMs00024163

Type: Neutral
Formula: C₉H₆F₆O

SMILES:

FC(F)(F)c1cc(ccc1CO)C(F)(F)F

InChI:

InChI=1/C9H6F6O/c10-8(11,12)6-2-1-5(4-16)7(3-6)9(13,14)15/h1-3,16H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3872 kcal/mol

Physical Properties
Molecular Weight: 244.134 g/mol	logS: -3.269	SlogP: 4.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0563553	Sterimol/B1: 2.53734	Sterimol/B2: 2.63821	Sterimol/B3: 2.63892
Sterimol/B4: 6.17407	Sterimol/L: 10.4672

Surface and Volume Properties
Accessible surface: 366.675	Positive charged surface: 111.759	Negative charged surface: 254.916	Volume: 170.625
Hydrophobic surface: 117.308	Hydrophilic surface: 249.367

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.