MMsINC Database Search


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

MMsINC code: MMs00860413

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OC(C(OC(CC)C)=O)C)cc2

InChI:

InChI=1/C24H26O6/c1-5-15(3)28-24(26)16(4)29-19-11-12-20-21(13-19)27-14-22(23(20)25)30-18-9-7-17(6-2)8-10-18/h7-16H,5-6H2,1-4H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.258 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -6.93162	SlogP: 4.85347	Reactive groups: 1

Topological Properties
Globularity: 0.0438933	Sterimol/B1: 2.54638	Sterimol/B2: 3.8593	Sterimol/B3: 4.33384
Sterimol/B4: 8.3322	Sterimol/L: 21.4747

Surface and Volume Properties
Accessible surface: 733.098	Positive charged surface: 448.911	Negative charged surface: 284.187	Volume: 399.125
Hydrophobic surface: 574.873	Hydrophilic surface: 158.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.