MMsINC Database Search


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MMsINC code: MMs02717587

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O1CCOC12CC(C(CO)(CO)C(C2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H26O4/c23-15-21(16-24)19(17-7-3-1-4-8-17)13-22(25-11-12-26-22)14-20(21)18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=250.717 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -3.58667	SlogP: 3.0619	Reactive groups: 0

Topological Properties
Globularity: 0.298987	Sterimol/B1: 2.11259	Sterimol/B2: 3.10659	Sterimol/B3: 5.58475
Sterimol/B4: 8.15258	Sterimol/L: 13.7029

Surface and Volume Properties
Accessible surface: 538.828	Positive charged surface: 399.844	Negative charged surface: 138.983	Volume: 342.125
Hydrophobic surface: 476.429	Hydrophilic surface: 62.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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.