MMsINC Database Search


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

MMsINC code: MMs00063902

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OCC)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H21NO4/c1-4-23-19(22)16-7-5-6-8-17(16)20-18(21)12-24-15-10-9-13(2)14(3)11-15/h5-11H,4,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5064 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.08847	SlogP: 3.49764	Reactive groups: 0

Topological Properties
Globularity: 0.0231596	Sterimol/B1: 2.57323	Sterimol/B2: 2.79391	Sterimol/B3: 3.57366
Sterimol/B4: 9.22392	Sterimol/L: 18.0511

Surface and Volume Properties
Accessible surface: 628.581	Positive charged surface: 398.138	Negative charged surface: 230.443	Volume: 320.5
Hydrophobic surface: 531.401	Hydrophilic surface: 97.18

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.