MMsINC Database Search


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

MMsINC code: MMs00696183

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCCC(=O)Nc1ccccc1C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO4/c1-3-24-20(23)17-7-4-5-8-18(17)21-19(22)9-6-14-25-16-12-10-15(2)11-13-16/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8205 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.69824	SlogP: 3.96942	Reactive groups: 0

Topological Properties
Globularity: 0.0157697	Sterimol/B1: 2.51129	Sterimol/B2: 2.57573	Sterimol/B3: 3.48701
Sterimol/B4: 9.3844	Sterimol/L: 20.5867

Surface and Volume Properties
Accessible surface: 669.139	Positive charged surface: 441.528	Negative charged surface: 227.612	Volume: 341.625
Hydrophobic surface: 576.403	Hydrophilic surface: 92.736

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.