MMsINC Database Search


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MMsINC code: MMs00801796

Type: Neutral
Formula: C₂₀H₂₈O₆

SMILES:

O(CCCC(C(OCC)=O)C(OCC)=O)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C20H28O6/c1-5-9-15-14-16(23-4)11-12-18(15)26-13-8-10-17(19(21)24-6-2)20(22)25-7-3/h5,11-12,14,17H,1,6-10,13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5183 kcal/mol

Physical Properties
Molecular Weight: 364.438 g/mol	logS: -4.27458	SlogP: 3.32507	Reactive groups: 0

Topological Properties
Globularity: 0.034052	Sterimol/B1: 2.81169	Sterimol/B2: 3.23511	Sterimol/B3: 4.21636
Sterimol/B4: 7.93979	Sterimol/L: 19.7591

Surface and Volume Properties
Accessible surface: 704.354	Positive charged surface: 516.796	Negative charged surface: 187.558	Volume: 370.625
Hydrophobic surface: 548.371	Hydrophilic surface: 155.983

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.