MMsINC Database Search


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MMsINC code: MMs00626374

Type: Ionized
Formula: C₁₃H₁₅N₂O₄-

SMILES:

O=C([O-])c1cc(NC(=O)CC)cc(NC(=O)CC)c1

InChI:

InChI=1/C13H16N2O4/c1-3-11(16)14-9-5-8(13(18)19)6-10(7-9)15-12(17)4-2/h5-7H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2418 kcal/mol

Physical Properties
Molecular Weight: 263.273 g/mol	logS: -2.43717	SlogP: 0.7471	Reactive groups: 0

Topological Properties
Globularity: 0.0164765	Sterimol/B1: 1.99042	Sterimol/B2: 2.37243	Sterimol/B3: 2.37575
Sterimol/B4: 9.70015	Sterimol/L: 14.4386

Surface and Volume Properties
Accessible surface: 511.481	Positive charged surface: 302.501	Negative charged surface: 208.98	Volume: 249.625
Hydrophobic surface: 291.749	Hydrophilic surface: 219.732

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

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Parent related molecule:

MMs00626373
CHEMBRIDGE-ZINC00469834