MMsINC Database Search


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MMsINC code: MMs00664630

Type: Neutral
Formula: C₂₄H₂₀O₆

SMILES:

O(CC(OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1)=O)c1ccccc1C

InChI:

InChI=1/C24H20O6/c1-17-7-5-6-10-22(17)28-16-23(26)29-15-21(25)18-11-13-20(14-12-18)30-24(27)19-8-3-2-4-9-19/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.13 kcal/mol

Physical Properties
Molecular Weight: 404.418 g/mol	logS: -6.21721	SlogP: 4.01912	Reactive groups: 1

Topological Properties
Globularity: 0.0146043	Sterimol/B1: 2.0429	Sterimol/B2: 3.45846	Sterimol/B3: 3.60152
Sterimol/B4: 6.9019	Sterimol/L: 25.1801

Surface and Volume Properties
Accessible surface: 722.904	Positive charged surface: 406.415	Negative charged surface: 316.489	Volume: 381.875
Hydrophobic surface: 612.298	Hydrophilic surface: 110.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.