MMsINC Database Search


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MMsINC code: MMs00290474

Type: Neutral
Formula: C₂₂H₂₆O₆

SMILES:

O(CCOCCOCCOc1ccccc1C(=O)C)c1ccccc1C(=O)C

InChI:

InChI=1/C22H26O6/c1-17(23)19-7-3-5-9-21(19)27-15-13-25-11-12-26-14-16-28-22-10-6-4-8-20(22)18(2)24/h3-10H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.843 kcal/mol

Physical Properties
Molecular Weight: 386.444 g/mol	logS: -4.1898	SlogP: 3.5828	Reactive groups: 0

Topological Properties
Globularity: 0.117082	Sterimol/B1: 2.40366	Sterimol/B2: 4.42624	Sterimol/B3: 5.86316
Sterimol/B4: 6.47426	Sterimol/L: 18.7423

Surface and Volume Properties
Accessible surface: 738.225	Positive charged surface: 514.642	Negative charged surface: 223.583	Volume: 382.375
Hydrophobic surface: 667.774	Hydrophilic surface: 70.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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.