MMsINC Database Search


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MMsINC code: MMs02177701

Type: Neutral
Formula: C₁₈H₂₄O₆

SMILES:

O(CCOCCO)c1c2c(ccc1)c(OCCOCCO)ccc2

InChI:

InChI=1/C18H24O6/c19-7-9-21-11-13-23-17-5-1-3-15-16(17)4-2-6-18(15)24-14-12-22-10-8-20/h1-6,19-20H,7-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.789 kcal/mol

Physical Properties
Molecular Weight: 336.384 g/mol	logS: -3.24372	SlogP: 1.6152	Reactive groups: 0

Topological Properties
Globularity: 0.0803799	Sterimol/B1: 2.37506	Sterimol/B2: 2.53441	Sterimol/B3: 5.91633
Sterimol/B4: 7.5212	Sterimol/L: 18.8902

Surface and Volume Properties
Accessible surface: 666.906	Positive charged surface: 511.341	Negative charged surface: 144.494	Volume: 324.75
Hydrophobic surface: 551.412	Hydrophilic surface: 115.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.