MMsINC Database Search


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

MMsINC code: MMs00125940

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1O)C(CC)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H23NO4/c1-4-13(2)14-5-10-17(18(21)11-14)20-19(22)12-24-16-8-6-15(23-3)7-9-16/h5-11,13,21H,4,12H2,1-3H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.471 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -5.1397	SlogP: 3.9318	Reactive groups: 0

Topological Properties
Globularity: 0.0235116	Sterimol/B1: 2.44864	Sterimol/B2: 3.78635	Sterimol/B3: 4.87364
Sterimol/B4: 5.51075	Sterimol/L: 21.2294

Surface and Volume Properties
Accessible surface: 622.224	Positive charged surface: 428.835	Negative charged surface: 193.389	Volume: 328
Hydrophobic surface: 474.887	Hydrophilic surface: 147.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.