MMsINC Database Search


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

MMsINC code: MMs01754554

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H15NO4/c21-18(20-17-8-4-3-7-16(17)19(22)23)12-24-15-10-9-13-5-1-2-6-14(13)11-15/h1-11H,12H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7501 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.27897	SlogP: 3.5555	Reactive groups: 0

Topological Properties
Globularity: 0.00950598	Sterimol/B1: 2.57376	Sterimol/B2: 2.66101	Sterimol/B3: 4.61697
Sterimol/B4: 5.02504	Sterimol/L: 18.4195

Surface and Volume Properties
Accessible surface: 575.8	Positive charged surface: 315.217	Negative charged surface: 249.512	Volume: 299.625
Hydrophobic surface: 445.058	Hydrophilic surface: 130.742

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01754555
IBS-ZINC00552618