MMsINC Database Search


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

MMsINC code: MMs00651870

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O=C1N(CC)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H16N2O5/c1-2-21-17(23)14-8-7-13(9-15(14)18(21)24)16(22)20-10-11-3-5-12(6-4-11)19(25)26/h3-9H,2,10H2,1H3,(H,20,22)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.599 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.14537	SlogP: 2.1971	Reactive groups: 0

Topological Properties
Globularity: 0.035519	Sterimol/B1: 2.71864	Sterimol/B2: 3.56894	Sterimol/B3: 4.61986
Sterimol/B4: 5.24313	Sterimol/L: 20.0058

Surface and Volume Properties
Accessible surface: 610.166	Positive charged surface: 346.38	Negative charged surface: 263.786	Volume: 320.625
Hydrophobic surface: 366.078	Hydrophilic surface: 244.088

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00651871
CHEMBRIDGE-ZINC01010691