MMsINC Database Search


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

MMsINC code: MMs00838745

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

O=C1N(CC)C(=O)Nc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C11H10N2O4/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5H,2H2,1H3,(H,12,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.929 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -2.12852	SlogP: 1.3924	Reactive groups: 0

Topological Properties
Globularity: 0.032531	Sterimol/B1: 2.05094	Sterimol/B2: 3.43988	Sterimol/B3: 3.81844
Sterimol/B4: 4.34042	Sterimol/L: 14.1872

Surface and Volume Properties
Accessible surface: 416.133	Positive charged surface: 248.07	Negative charged surface: 168.064	Volume: 200.875
Hydrophobic surface: 204.713	Hydrophilic surface: 211.42

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

MMs00838746
CHEMDIV-ZINC00202102