MMsINC Database Search


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

MMsINC code: MMs00788007

Type: Neutral
Formula: C₁₉H₁₄N₂O₅

SMILES:

O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H14N2O5/c1-11-2-8-14(9-3-11)21-17(23)15(16(22)20-19(21)26)10-12-4-6-13(7-5-12)18(24)25/h2-10H,1H3,(H,24,25)(H,20,22,26)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6787 kcal/mol

Physical Properties
Molecular Weight: 350.33 g/mol	logS: -4.97229	SlogP: 2.35962	Reactive groups: 0

Topological Properties
Globularity: 0.0905121	Sterimol/B1: 3.19716	Sterimol/B2: 3.42469	Sterimol/B3: 3.71757
Sterimol/B4: 9.35749	Sterimol/L: 14.5765

Surface and Volume Properties
Accessible surface: 569.539	Positive charged surface: 319.362	Negative charged surface: 250.177	Volume: 309.5
Hydrophobic surface: 354.17	Hydrophilic surface: 215.369

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

MMs00788008
CHEMBRIDGE-ZINC04808894