MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00854204

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)\C=C(/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/h3-7,13,15H,2H2,1H3,(H,14,16)(H,17,18)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2343 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.88638	SlogP: 1.3322	Reactive groups: 0

Topological Properties
Globularity: 0.0191107	Sterimol/B1: 2.69801	Sterimol/B2: 2.76349	Sterimol/B3: 4.67571
Sterimol/B4: 5.13815	Sterimol/L: 15.7166

Surface and Volume Properties
Accessible surface: 480.062	Positive charged surface: 312.367	Negative charged surface: 167.695	Volume: 230.25
Hydrophobic surface: 288.623	Hydrophilic surface: 191.439

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

Ions/Tautomers related molecules