MMsINC Database Search


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

MMsINC code: MMs01858547

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O\1c2c(ccc(OC(=O)N(C)C)c2)C(=O)/C/1=C\c1ccccc1C

InChI:

InChI=1/C19H17NO4/c1-12-6-4-5-7-13(12)10-17-18(21)15-9-8-14(11-16(15)24-17)23-19(22)20(2)3/h4-11H,1-3H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.339 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.1038	SlogP: 3.67162	Reactive groups: 1

Topological Properties
Globularity: 0.0407666	Sterimol/B1: 2.10786	Sterimol/B2: 2.85543	Sterimol/B3: 4.31415
Sterimol/B4: 6.59055	Sterimol/L: 18.2257

Surface and Volume Properties
Accessible surface: 582.512	Positive charged surface: 395.412	Negative charged surface: 187.1	Volume: 307.5
Hydrophobic surface: 526.773	Hydrophilic surface: 55.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.