MMsINC Database Search


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

MMsINC code: MMs00437418

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

O(C)c1ccccc1\C=C/1\NC(=O)N(CC(O)=O)C\1=O

InChI:

InChI=1/C13H12N2O5/c1-20-10-5-3-2-4-8(10)6-9-12(18)15(7-11(16)17)13(19)14-9/h2-6H,7H2,1H3,(H,14,19)(H,16,17)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5639 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.41998	SlogP: 0.6725	Reactive groups: 0

Topological Properties
Globularity: 0.0592017	Sterimol/B1: 2.70307	Sterimol/B2: 3.08768	Sterimol/B3: 3.60268
Sterimol/B4: 6.16201	Sterimol/L: 14.1177

Surface and Volume Properties
Accessible surface: 474.975	Positive charged surface: 312.613	Negative charged surface: 162.362	Volume: 239.5
Hydrophobic surface: 275.999	Hydrophilic surface: 198.976

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

MMs00437419
ASINEX-ZINC05018734