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MMsINC code: MMs03359611

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0514 kcal/mol

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

Topological Properties
Globularity: 0.202538	Sterimol/B1: 2.13402	Sterimol/B2: 3.61962	Sterimol/B3: 3.71447
Sterimol/B4: 8.23469	Sterimol/L: 12.7558

Surface and Volume Properties
Accessible surface: 455.472	Positive charged surface: 217.009	Negative charged surface: 238.462	Volume: 235.375
Hydrophobic surface: 245.307	Hydrophilic surface: 210.165

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:

MMs03359610
PUBCHEM-ZINC05723109