MMsINC Database Search


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

MMsINC code: MMs00488408

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C19H21NO4/c1-5-23-18(21)15-12(3)20-13(4)16(19(22)24-6-2)17(15)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1407 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.59778	SlogP: 3.71884	Reactive groups: 0

Topological Properties
Globularity: 0.0906369	Sterimol/B1: 2.97345	Sterimol/B2: 4.49847	Sterimol/B3: 5.55298
Sterimol/B4: 6.61198	Sterimol/L: 15.622

Surface and Volume Properties
Accessible surface: 582.675	Positive charged surface: 377.027	Negative charged surface: 204.813	Volume: 327.75
Hydrophobic surface: 477.657	Hydrophilic surface: 105.018

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.