MMsINC Database Search


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

MMsINC code: MMs01954106

Type: Neutral
Formula: C₂₆H₂₂O₅

SMILES:

O1c2c(cccc2)C(OC(=O)c2ccc(OC(C)C)cc2)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C26H22O5/c1-17(2)29-20-14-12-19(13-15-20)25(27)31-24-21-10-6-7-11-23(21)30-26(28)22(24)16-18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.24 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -7.46485	SlogP: 5.20357	Reactive groups: 0

Topological Properties
Globularity: 0.0645743	Sterimol/B1: 3.20068	Sterimol/B2: 4.63003	Sterimol/B3: 6.41321
Sterimol/B4: 7.1492	Sterimol/L: 17.1572

Surface and Volume Properties
Accessible surface: 696.282	Positive charged surface: 388.351	Negative charged surface: 307.931	Volume: 397.75
Hydrophobic surface: 582.344	Hydrophilic surface: 113.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.