MMsINC Database Search


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MMsINC code: MMs02278305

Type: Neutral
Formula: C₁₈H₂₆O₆

SMILES:

O(C(=O)c1ccccc1C(OCCC(OC)C)=O)CCC(OC)C

InChI:

InChI=1/C18H26O6/c1-13(21-3)9-11-23-17(19)15-7-5-6-8-16(15)18(20)24-12-10-14(2)22-4/h5-8,13-14H,9-12H2,1-4H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.721 kcal/mol

Physical Properties
Molecular Weight: 338.4 g/mol	logS: -3.49158	SlogP: 2.8502	Reactive groups: 0

Topological Properties
Globularity: 0.0307514	Sterimol/B1: 2.53814	Sterimol/B2: 4.2989	Sterimol/B3: 4.4157
Sterimol/B4: 9.06074	Sterimol/L: 17.5717

Surface and Volume Properties
Accessible surface: 671.357	Positive charged surface: 500.66	Negative charged surface: 170.697	Volume: 336.25
Hydrophobic surface: 562.934	Hydrophilic surface: 108.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.