MMsINC Database Search


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MMsINC code: MMs02264801

Type: Neutral
Formula: C₁₂H₈F₆O

SMILES:

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

InChI:

InChI=1/C12H8F6O/c1-7(9(19)8-5-3-2-4-6-8)10(11(13,14)15)12(16,17)18/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8493 kcal/mol

Physical Properties
Molecular Weight: 282.183 g/mol	logS: -4.38813	SlogP: 5.1502	Reactive groups: 1

Topological Properties
Globularity: 0.140789	Sterimol/B1: 2.14009	Sterimol/B2: 2.43523	Sterimol/B3: 4.61867
Sterimol/B4: 5.78163	Sterimol/L: 12.0586

Surface and Volume Properties
Accessible surface: 414.594	Positive charged surface: 136.734	Negative charged surface: 277.86	Volume: 209.75
Hydrophobic surface: 222.235	Hydrophilic surface: 192.359

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.