MMsINC Database Search


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MMsINC code: MMs00745401

Type: Neutral
Formula: C₁₇H₁₉FO₄

SMILES:

Fc1ccc(OCCCOc2c(OC)cccc2OC)cc1

InChI:

InChI=1/C17H19FO4/c1-19-15-5-3-6-16(20-2)17(15)22-12-4-11-21-14-9-7-13(18)8-10-14/h3,5-10H,4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3919 kcal/mol

Physical Properties
Molecular Weight: 306.333 g/mol	logS: -3.87749	SlogP: 3.6908	Reactive groups: 0

Topological Properties
Globularity: 0.0565077	Sterimol/B1: 2.35128	Sterimol/B2: 3.58778	Sterimol/B3: 4.30988
Sterimol/B4: 9.5077	Sterimol/L: 17.2783

Surface and Volume Properties
Accessible surface: 589.999	Positive charged surface: 412.29	Negative charged surface: 177.708	Volume: 295.125
Hydrophobic surface: 567.063	Hydrophilic surface: 22.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.