MMsINC Database Search


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MMsINC code: MMs02289729

Type: Neutral
Formula: C₂₂H₂₄O₉

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(OC)c(OC)c(OC)c1)c(OC)c(OC)c(OC)c2

InChI:

InChI=1/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.758 kcal/mol

Physical Properties
Molecular Weight: 432.425 g/mol	logS: -4.93718	SlogP: 3.3285	Reactive groups: 1

Topological Properties
Globularity: 0.101618	Sterimol/B1: 2.37801	Sterimol/B2: 2.56002	Sterimol/B3: 5.83571
Sterimol/B4: 8.71141	Sterimol/L: 18.1896

Surface and Volume Properties
Accessible surface: 706.413	Positive charged surface: 625.692	Negative charged surface: 80.721	Volume: 396.625
Hydrophobic surface: 644.112	Hydrophilic surface: 62.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 8	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.