MMsINC Database Search


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MMsINC code: MMs02188014

Type: Neutral
Formula: C₂₁H₂₂O₈

SMILES:

O1C=C(C(=O)c2c1cc(OC)c(OC)c2OC)c1cc(OC)c(OC)c(OC)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.108 kcal/mol

Physical Properties
Molecular Weight: 402.399 g/mol	logS: -4.56156	SlogP: 3.3544	Reactive groups: 1

Topological Properties
Globularity: 0.0699371	Sterimol/B1: 2.17103	Sterimol/B2: 2.60726	Sterimol/B3: 5.45873
Sterimol/B4: 9.06281	Sterimol/L: 17.9813

Surface and Volume Properties
Accessible surface: 665.668	Positive charged surface: 557.52	Negative charged surface: 108.149	Volume: 372.625
Hydrophobic surface: 610.728	Hydrophilic surface: 54.94

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.