MMsINC Database Search


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

MMsINC code: MMs03135133

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O(C)c1cc(ccc1-c1cc(OC)c(cc1)-c1cc(O)ccc1)-c1ccccc1O

InChI:

InChI=1/C26H22O4/c1-29-25-15-18(21-8-3-4-9-24(21)28)10-12-23(25)19-11-13-22(26(16-19)30-2)17-6-5-7-20(27)14-17/h3-16,27-28H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.334 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -8.04088	SlogP: 6.116	Reactive groups: 0

Topological Properties
Globularity: 0.0743289	Sterimol/B1: 2.20181	Sterimol/B2: 2.26941	Sterimol/B3: 5.90556
Sterimol/B4: 8.59	Sterimol/L: 20.6521

Surface and Volume Properties
Accessible surface: 696.437	Positive charged surface: 448.515	Negative charged surface: 233.787	Volume: 391.875
Hydrophobic surface: 604.543	Hydrophilic surface: 91.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.