MMsINC Database Search


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MMsINC code: MMs00918176

Type: Neutral
Formula: C₁₈H₂₆O₆

SMILES:

O(CC(OC)=O)c1cc(OCC(OC)=O)ccc1CCCCCC

InChI:

InChI=1/C18H26O6/c1-4-5-6-7-8-14-9-10-15(23-12-17(19)21-2)11-16(14)24-13-18(20)22-3/h9-11H,4-8,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.747 kcal/mol

Physical Properties
Molecular Weight: 338.4 g/mol	logS: -5.03855	SlogP: 2.91297	Reactive groups: 1

Topological Properties
Globularity: 0.0464723	Sterimol/B1: 2.18225	Sterimol/B2: 2.3833	Sterimol/B3: 5.05742
Sterimol/B4: 10.8203	Sterimol/L: 20.0699

Surface and Volume Properties
Accessible surface: 677.159	Positive charged surface: 517.373	Negative charged surface: 159.785	Volume: 338.625
Hydrophobic surface: 553.923	Hydrophilic surface: 123.236

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.