MMsINC Database Search


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MMsINC code: MMs00437419

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

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)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2648 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -2.68043	SlogP: -0.6622	Reactive groups: 0

Topological Properties
Globularity: 0.0721094	Sterimol/B1: 2.57485	Sterimol/B2: 2.70282	Sterimol/B3: 3.76636
Sterimol/B4: 7.01105	Sterimol/L: 14.1908

Surface and Volume Properties
Accessible surface: 483.043	Positive charged surface: 291.282	Negative charged surface: 191.761	Volume: 240.5
Hydrophobic surface: 292.423	Hydrophilic surface: 190.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00437418
ASINEX-ZINC05018734