MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02241851

Type: Neutral
Formula: C₂₁H₂₀O₈

SMILES:

O1c2c(C(=O)C(O)=C1c1ccc(OC)cc1)c(O)cc(OC)c2OC(=O)CCC

InChI:

InChI=1/C21H20O8/c1-4-5-15(23)28-20-14(27-3)10-13(22)16-17(24)18(25)19(29-21(16)20)11-6-8-12(26-2)9-7-11/h6-10,22,25H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.132 kcal/mol

Physical Properties
Molecular Weight: 400.383 g/mol	logS: -5.03189	SlogP: 3.6168	Reactive groups: 1

Topological Properties
Globularity: 0.0491703	Sterimol/B1: 2.10015	Sterimol/B2: 2.76343	Sterimol/B3: 3.61227
Sterimol/B4: 11.7636	Sterimol/L: 17.6921

Surface and Volume Properties
Accessible surface: 659.248	Positive charged surface: 467.918	Negative charged surface: 191.33	Volume: 359.25
Hydrophobic surface: 480.615	Hydrophilic surface: 178.633

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.