MMsINC Database Search


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MMsINC code: MMs00745579

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(CCCOc1ccc(OCC)cc1)c1cc(OC)ccc1

InChI:

InChI=1/C18H22O4/c1-3-20-15-8-10-16(11-9-15)21-12-5-13-22-18-7-4-6-17(14-18)19-2/h4,6-11,14H,3,5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3661 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.90972	SlogP: 3.9418	Reactive groups: 0

Topological Properties
Globularity: 0.00675847	Sterimol/B1: 2.3747	Sterimol/B2: 2.37836	Sterimol/B3: 2.7885
Sterimol/B4: 6.52122	Sterimol/L: 21.877

Surface and Volume Properties
Accessible surface: 618.764	Positive charged surface: 431.45	Negative charged surface: 187.314	Volume: 309.25
Hydrophobic surface: 565.084	Hydrophilic surface: 53.68

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.