MMsINC Database Search


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MMsINC code: MMs00854210

Type: Ionized
Formula: C₁₂H₁₃N₂O₄-

SMILES:

O=C([O-])c1ccccc1NC(=O)CC(=O)NCC

InChI:

InChI=1/C12H14N2O4/c1-2-13-10(15)7-11(16)14-9-6-4-3-5-8(9)12(17)18/h3-6H,2,7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.00437 kcal/mol

Physical Properties
Molecular Weight: 249.246 g/mol	logS: -2.19852	SlogP: -0.4852	Reactive groups: 0

Topological Properties
Globularity: 0.144174	Sterimol/B1: 2.25305	Sterimol/B2: 2.93673	Sterimol/B3: 5.00951
Sterimol/B4: 6.44192	Sterimol/L: 12.398

Surface and Volume Properties
Accessible surface: 441.335	Positive charged surface: 237.79	Negative charged surface: 203.545	Volume: 227.625
Hydrophobic surface: 286.368	Hydrophilic surface: 154.967

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:

MMs00854204
CHEMDIV-ZINC00500128