MMsINC Database Search


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

MMsINC code: MMs01406321

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(c1ccccc1C(OCC(=O)NC(CC)C)=O)c1ccccc1

InChI:

InChI=1/C19H21NO4/c1-3-14(2)20-18(21)13-23-19(22)16-11-7-8-12-17(16)24-15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7785 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.57808	SlogP: 3.5504	Reactive groups: 0

Topological Properties
Globularity: 0.050623	Sterimol/B1: 2.20845	Sterimol/B2: 2.46766	Sterimol/B3: 5.36513
Sterimol/B4: 7.31127	Sterimol/L: 18.8206

Surface and Volume Properties
Accessible surface: 627.955	Positive charged surface: 394.333	Negative charged surface: 233.622	Volume: 323.875
Hydrophobic surface: 509.65	Hydrophilic surface: 118.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.