MMsINC Database Search


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

MMsINC code: MMs03359329

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

O=C(NC(C(C)c1ccc([N+](=O)[O-])cc1)C(=O)[O-])C

InChI:

InChI=1/C12H14N2O5/c1-7(11(12(16)17)13-8(2)15)9-3-5-10(6-4-9)14(18)19/h3-7,11H,1-2H3,(H,13,15)(H,16,17)/p-1/t7-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4375 kcal/mol

Physical Properties
Molecular Weight: 265.245 g/mol	logS: -2.84813	SlogP: -0.0471	Reactive groups: 0

Topological Properties
Globularity: 0.104524	Sterimol/B1: 2.34644	Sterimol/B2: 2.39573	Sterimol/B3: 5.46782
Sterimol/B4: 5.65668	Sterimol/L: 15.0233

Surface and Volume Properties
Accessible surface: 462.612	Positive charged surface: 214.799	Negative charged surface: 247.812	Volume: 235.25
Hydrophobic surface: 251.265	Hydrophilic surface: 211.347

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

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:

MMs03359328
PUBCHEM-ZINC05721755