MMsINC Database Search


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MMsINC code: MMs00845293

Type: Ionized
Formula: C₁₀H₉N₂O₄-

SMILES:

O=C([O-])c1ccc(NC(=O)CC(=O)N)cc1

InChI:

InChI=1/C10H10N2O4/c11-8(13)5-9(14)12-7-3-1-6(2-4-7)10(15)16/h1-4H,5H2,(H2,11,13)(H,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5455 kcal/mol

Physical Properties
Molecular Weight: 221.192 g/mol	logS: -1.9773	SlogP: -1.136	Reactive groups: 0

Topological Properties
Globularity: 0.0214075	Sterimol/B1: 2.52146	Sterimol/B2: 2.67464	Sterimol/B3: 2.76144
Sterimol/B4: 5.16041	Sterimol/L: 14.4249

Surface and Volume Properties
Accessible surface: 412.34	Positive charged surface: 209.283	Negative charged surface: 203.056	Volume: 192.5
Hydrophobic surface: 178.582	Hydrophilic surface: 233.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00845284
CHEMDIV-ZINC00240936