MMsINC Database Search


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

MMsINC code: MMs03329069

Type: Ionized
Formula: C₉H₁₁N₂O₄-

SMILES:

O=C([O-])CCc1[n+](c[nH]c1)CCC(=O)[O-]

InChI:

InChI=1/C9H12N2O4/c12-8(13)2-1-7-5-10-6-11(7)4-3-9(14)15/h5-6H,1-4H2,(H2,12,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.2071 kcal/mol

Physical Properties
Molecular Weight: 211.197 g/mol	logS: -0.32309	SlogP: -2.60893	Reactive groups: 0

Topological Properties
Globularity: 0.153432	Sterimol/B1: 2.83632	Sterimol/B2: 2.90854	Sterimol/B3: 3.13652
Sterimol/B4: 6.67152	Sterimol/L: 10.986

Surface and Volume Properties
Accessible surface: 404.458	Positive charged surface: 254.683	Negative charged surface: 149.775	Volume: 187.125
Hydrophobic surface: 133.877	Hydrophilic surface: 270.581

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

Parent related molecule:

MMs03329068
PUBCHEM-ZINC05630598