MMsINC Database Search


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MMsINC code: MMs03494195

Type: Neutral
Formula: C₂₀H₂₀O₈

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1cc(O)c(OC)cc1

InChI:

InChI=1/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.755 kcal/mol

Physical Properties
Molecular Weight: 388.372 g/mol	logS: -4.43844	SlogP: 3.0514	Reactive groups: 1

Topological Properties
Globularity: 0.0389744	Sterimol/B1: 3.34285	Sterimol/B2: 3.49919	Sterimol/B3: 5.47214
Sterimol/B4: 5.8809	Sterimol/L: 18.4209

Surface and Volume Properties
Accessible surface: 630.106	Positive charged surface: 496.615	Negative charged surface: 133.491	Volume: 350.5
Hydrophobic surface: 515.647	Hydrophilic surface: 114.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.