MMsINC Database Search


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MMsINC code: MMs00845298

Type: Tautomer
Formula: C₁₁H₁₂N₂O₄

SMILES:

OC(=O)c1ccc(NC(=O)CC(=O)NC)cc1

InChI:

InChI=1/C11H12N2O4/c1-12-9(14)6-10(15)13-8-4-2-7(3-5-8)11(16)17/h2-5H,6H2,1H3,(H,12,14)(H,13,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3595 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -1.61086	SlogP: 0.4594	Reactive groups: 0

Topological Properties
Globularity: 0.0171679	Sterimol/B1: 2.54065	Sterimol/B2: 2.70859	Sterimol/B3: 3.15509
Sterimol/B4: 5.18283	Sterimol/L: 16.1061

Surface and Volume Properties
Accessible surface: 461.201	Positive charged surface: 311.013	Negative charged surface: 150.188	Volume: 212.75
Hydrophobic surface: 266.849	Hydrophilic surface: 194.352

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Parent related molecule:

MMs00845294
CHEMDIV-ZINC00240938