MMsINC Database Search


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MMsINC code: MMs01447381

Type: Neutral
Formula: C₂₀H₂₂O₈

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C20H22O8/c1-23-15-7-6-12(8-17(15)25-3)14(21)11-28-20(22)13-9-18(26-4)19(27-5)10-16(13)24-2/h6-10H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.772 kcal/mol

Physical Properties
Molecular Weight: 390.388 g/mol	logS: -4.11776	SlogP: 2.7693	Reactive groups: 0

Topological Properties
Globularity: 0.00715374	Sterimol/B1: 2.37947	Sterimol/B2: 2.38134	Sterimol/B3: 3.58543
Sterimol/B4: 8.58042	Sterimol/L: 20.4636

Surface and Volume Properties
Accessible surface: 685.398	Positive charged surface: 550.735	Negative charged surface: 134.662	Volume: 360.875
Hydrophobic surface: 578.722	Hydrophilic surface: 106.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.