MMsINC Database Search


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

MMsINC code: MMs01490216

Type: Neutral
Formula: C₂₂H₁₆O₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C22H16O5/c23-12-14-5-7-16(8-6-14)22(25)26-13-17-11-20(24)27-19-10-9-15-3-1-2-4-18(15)21(17)19/h1-11,23H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.951 kcal/mol

Physical Properties
Molecular Weight: 360.365 g/mol	logS: -6.60556	SlogP: 3.7579	Reactive groups: 0

Topological Properties
Globularity: 0.0156891	Sterimol/B1: 2.4912	Sterimol/B2: 2.6744	Sterimol/B3: 2.86702
Sterimol/B4: 8.6536	Sterimol/L: 18.3206

Surface and Volume Properties
Accessible surface: 604.717	Positive charged surface: 323.856	Negative charged surface: 271.22	Volume: 330.125
Hydrophobic surface: 435.832	Hydrophilic surface: 168.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.