MMsINC Database Search


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MMsINC code: MMs00717252

Type: Neutral
Formula: C₁₄H₁₁F₃O₃

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(OCC(C)=C)c2)=O

InChI:

InChI=1/C14H11F3O3/c1-8(2)7-19-9-3-4-10-11(14(15,16)17)6-13(18)20-12(10)5-9/h3-6H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6395 kcal/mol

Physical Properties
Molecular Weight: 284.233 g/mol	logS: -4.42714	SlogP: 3.9261	Reactive groups: 0

Topological Properties
Globularity: 0.0136698	Sterimol/B1: 2.63734	Sterimol/B2: 2.639	Sterimol/B3: 3.05846
Sterimol/B4: 5.57068	Sterimol/L: 14.6798

Surface and Volume Properties
Accessible surface: 472	Positive charged surface: 210.19	Negative charged surface: 261.81	Volume: 236.375
Hydrophobic surface: 266.513	Hydrophilic surface: 205.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.