MMsINC Database Search


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

MMsINC code: MMs03212681

Type: Ionized
Formula: C₁₃H₁₄N₂O₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NC)cc1

InChI:

InChI=1/C13H16N2O5/c1-14-9-4-2-8(3-5-9)12(18)15-10(13(19)20)6-7-11(16)17/h2-5,10,14H,6-7H2,1H3,(H,15,18)(H,16,17)(H,19,20)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7891 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -1.92374	SlogP: -1.8933	Reactive groups: 0

Topological Properties
Globularity: 0.124642	Sterimol/B1: 3.34816	Sterimol/B2: 4.07441	Sterimol/B3: 4.82795
Sterimol/B4: 5.25621	Sterimol/L: 14.3496

Surface and Volume Properties
Accessible surface: 503.212	Positive charged surface: 282.878	Negative charged surface: 220.334	Volume: 251.625
Hydrophobic surface: 267.816	Hydrophilic surface: 235.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03212680
PUBCHEM-ZINC05140992