MMsINC Database Search


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

MMsINC code: MMs00867740

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(C(OCCC(C)C)=O)C)cc2

InChI:

InChI=1/C24H26O6/c1-15(2)10-11-27-24(26)17(4)29-19-8-9-20-21(13-19)28-14-22(23(20)25)30-18-7-5-6-16(3)12-18/h5-9,12-15,17H,10-11H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.54 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -7.11963	SlogP: 4.84712	Reactive groups: 1

Topological Properties
Globularity: 0.0478976	Sterimol/B1: 2.55748	Sterimol/B2: 2.55955	Sterimol/B3: 6.25948
Sterimol/B4: 8.40831	Sterimol/L: 21.457

Surface and Volume Properties
Accessible surface: 747.475	Positive charged surface: 456.616	Negative charged surface: 290.859	Volume: 397.5
Hydrophobic surface: 601.065	Hydrophilic surface: 146.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.