MMsINC Database Search


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

MMsINC code: MMs00024940

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

OC(=O)c1ccccc1N(CC(O)=O)CC(O)=O

InChI:

InChI=1/C11H11NO6/c13-9(14)5-12(6-10(15)16)8-4-2-1-3-7(8)11(17)18/h1-4H,5-6H2,(H,13,14)(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.371 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -1.27337	SlogP: 0.3604	Reactive groups: 0

Topological Properties
Globularity: 0.43045	Sterimol/B1: 3.20496	Sterimol/B2: 3.71694	Sterimol/B3: 4.81936
Sterimol/B4: 5.65883	Sterimol/L: 11.772

Surface and Volume Properties
Accessible surface: 424.945	Positive charged surface: 261.664	Negative charged surface: 163.281	Volume: 213
Hydrophobic surface: 176.347	Hydrophilic surface: 248.598

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: no related molecules available.