MMsINC Database Search


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

MMsINC code: MMs00829837

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OCC(OCC)=O)c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C20H18O5/c1-3-23-19(22)12-24-17-10-9-15-16(14-7-5-4-6-8-14)11-18(21)25-20(15)13(17)2/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3483 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.49472	SlogP: 3.10491	Reactive groups: 1

Topological Properties
Globularity: 0.030722	Sterimol/B1: 3.2959	Sterimol/B2: 3.54925	Sterimol/B3: 3.56843
Sterimol/B4: 7.79828	Sterimol/L: 17.7036

Surface and Volume Properties
Accessible surface: 611.356	Positive charged surface: 377.103	Negative charged surface: 234.253	Volume: 322.125
Hydrophobic surface: 483.503	Hydrophilic surface: 127.853

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.