MMsINC Database Search


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

MMsINC code: MMs02178406

Type: Neutral
Formula: C₁₂H₁₂N₂O₆

SMILES:

OC(=O)c1cc(C(O)=O)c(NC(=O)C)cc1NC(=O)C

InChI:

InChI=1/C12H12N2O6/c1-5(15)13-9-4-10(14-6(2)16)8(12(19)20)3-7(9)11(17)18/h3-4H,1-2H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1136 kcal/mol

Physical Properties
Molecular Weight: 280.236 g/mol	logS: -1.74258	SlogP: 0.9998	Reactive groups: 0

Topological Properties
Globularity: 0.0348647	Sterimol/B1: 2.46613	Sterimol/B2: 2.69423	Sterimol/B3: 3.1082
Sterimol/B4: 7.92104	Sterimol/L: 12.2306

Surface and Volume Properties
Accessible surface: 480.25	Positive charged surface: 291.928	Negative charged surface: 188.322	Volume: 236.125
Hydrophobic surface: 225.547	Hydrophilic surface: 254.703

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02178407
MDPI-ZINC03845123