MMsINC Database Search


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MMsINC code: MMs02824888

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O(C(=O)c1ccccc1)CCCOCCCOC(=O)c1ccccc1

InChI:

InChI=1/C20H22O5/c21-19(17-9-3-1-4-10-17)24-15-7-13-23-14-8-16-25-20(22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.379 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.48886	SlogP: 3.4972	Reactive groups: 0

Topological Properties
Globularity: 0.00477106	Sterimol/B1: 2.37369	Sterimol/B2: 2.37682	Sterimol/B3: 3.16023
Sterimol/B4: 5.36418	Sterimol/L: 24.2715

Surface and Volume Properties
Accessible surface: 689.974	Positive charged surface: 441.247	Negative charged surface: 248.727	Volume: 339.25
Hydrophobic surface: 607.616	Hydrophilic surface: 82.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.