MMsINC Database Search


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

MMsINC code: MMs01317951

Type: Neutral
Formula: C₂₁H₂₄O₈

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)c1cc(OC)ccc1OC)=O

InChI:

InChI=1/C21H24O8/c1-24-14-6-7-17(25-2)15(11-14)16(22)12-29-20(23)10-13-8-18(26-3)21(28-5)19(9-13)27-4/h6-9,11H,10,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.726 kcal/mol

Physical Properties
Molecular Weight: 404.415 g/mol	logS: -4.17923	SlogP: 2.69817	Reactive groups: 1

Topological Properties
Globularity: 0.102463	Sterimol/B1: 2.56682	Sterimol/B2: 5.92306	Sterimol/B3: 5.93645
Sterimol/B4: 9.347	Sterimol/L: 19.2253

Surface and Volume Properties
Accessible surface: 726.674	Positive charged surface: 591.354	Negative charged surface: 135.32	Volume: 376.375
Hydrophobic surface: 626.612	Hydrophilic surface: 100.062

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.