MMsINC Database Search


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

MMsINC code: MMs00122290

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC

InChI:

InChI=1/C19H18N2O4/c1-3-21-14-10-6-4-8-12(14)17(22)16(19(21)24)18(23)20-13-9-5-7-11-15(13)25-2/h4-11,22H,3H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.418 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.16689	SlogP: 2.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0228743	Sterimol/B1: 2.16345	Sterimol/B2: 2.45143	Sterimol/B3: 3.37424
Sterimol/B4: 8.06609	Sterimol/L: 15.6514

Surface and Volume Properties
Accessible surface: 576.601	Positive charged surface: 371.089	Negative charged surface: 205.512	Volume: 316.25
Hydrophobic surface: 466.474	Hydrophilic surface: 110.127

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.