MMsINC Database Search


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

MMsINC code: MMs00689449

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

Oc1cc(C(O)=O)c(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1

InChI:

InChI=1/C19H20N2O5/c1-19(2,3)18(26)20-12-6-4-11(5-7-12)16(23)21-15-9-8-13(22)10-14(15)17(24)25/h4-10,22H,1-3H3,(H,20,26)(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3544 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.77708	SlogP: 3.3273	Reactive groups: 0

Topological Properties
Globularity: 0.0272961	Sterimol/B1: 2.50414	Sterimol/B2: 4.05356	Sterimol/B3: 4.60414
Sterimol/B4: 5.94132	Sterimol/L: 19.0766

Surface and Volume Properties
Accessible surface: 620.681	Positive charged surface: 374.212	Negative charged surface: 246.469	Volume: 330
Hydrophobic surface: 379.359	Hydrophilic surface: 241.322

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00689450
CHEMBRIDGE-ZINC01216237