MMsINC Database Search


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MMsINC code: MMs02516658

Type: Neutral
Formula: C₂₀H₁₆F₂O₃

SMILES:

Fc1cc(ccc1O)\C=C/1\CCC\C(=C/c2cc(F)c(O)cc2)\C\1=O

InChI:

InChI=1/C20H16F2O3/c21-16-10-12(4-6-18(16)23)8-14-2-1-3-15(20(14)25)9-13-5-7-19(24)17(22)11-13/h4-11,23-24H,1-3H2/b14-8+,15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.926 kcal/mol

Physical Properties
Molecular Weight: 342.341 g/mol	logS: -4.78247	SlogP: 4.596	Reactive groups: 1

Topological Properties
Globularity: 0.0558234	Sterimol/B1: 2.51018	Sterimol/B2: 2.89936	Sterimol/B3: 4.69448
Sterimol/B4: 5.42391	Sterimol/L: 18.1882

Surface and Volume Properties
Accessible surface: 566.175	Positive charged surface: 304.867	Negative charged surface: 261.308	Volume: 305.875
Hydrophobic surface: 428.084	Hydrophilic surface: 138.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.