MMsINC Database Search


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MMsINC code: MMs02471023

Type: Neutral
Formula: C₂₂H₂₂O₈

SMILES:

O(C)c1cc(ccc1O)C1c2cc(O)c(OC)cc2C=C(C(OC)=O)C1C(OC)=O

InChI:

InChI=1/C22H22O8/c1-27-17-8-11(5-6-15(17)23)19-13-10-16(24)18(28-2)9-12(13)7-14(21(25)29-3)20(19)22(26)30-4/h5-10,19-20,23-24H,1-4H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.743 kcal/mol

Physical Properties
Molecular Weight: 414.41 g/mol	logS: -3.64986	SlogP: 2.6061	Reactive groups: 0

Topological Properties
Globularity: 0.388852	Sterimol/B1: 3.4258	Sterimol/B2: 3.53436	Sterimol/B3: 6.4788
Sterimol/B4: 9.13019	Sterimol/L: 14.646

Surface and Volume Properties
Accessible surface: 675.856	Positive charged surface: 527.398	Negative charged surface: 148.458	Volume: 374.375
Hydrophobic surface: 509.502	Hydrophilic surface: 166.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.