MMsINC Database Search


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MMsINC code: MMs02327476

Type: Neutral
Formula: C₂₁H₂₂O₈

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1cc(OC)cc(OC)c1

InChI:

InChI=1/C21H22O8/c1-23-12-7-11(8-13(9-12)24-2)15-10-14(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.484 kcal/mol

Physical Properties
Molecular Weight: 402.399 g/mol	logS: -4.85077	SlogP: 3.3544	Reactive groups: 1

Topological Properties
Globularity: 0.0348708	Sterimol/B1: 2.84388	Sterimol/B2: 3.05821	Sterimol/B3: 3.78703
Sterimol/B4: 8.36632	Sterimol/L: 17.6269

Surface and Volume Properties
Accessible surface: 656.302	Positive charged surface: 537.161	Negative charged surface: 119.141	Volume: 368.375
Hydrophobic surface: 580.125	Hydrophilic surface: 76.177

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.