MMsINC Database Search


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

MMsINC code: MMs01520269

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C19H21NO4/c1-5-14-6-8-15(9-7-14)16(22)10-24-19(23)18-11(2)17(13(4)21)12(3)20-18/h6-9,20H,5,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6108 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.23727	SlogP: 3.43621	Reactive groups: 0

Topological Properties
Globularity: 0.0196271	Sterimol/B1: 2.19259	Sterimol/B2: 3.91312	Sterimol/B3: 4.14466
Sterimol/B4: 5.30237	Sterimol/L: 20.0297

Surface and Volume Properties
Accessible surface: 623.215	Positive charged surface: 370.402	Negative charged surface: 252.812	Volume: 323.75
Hydrophobic surface: 461.971	Hydrophilic surface: 161.244

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.