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MMsINC code: MMs03951943

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C12H14N2O5/c1-7(2)10(12(16)17)13-11(15)8-3-5-9(6-4-8)14(18)19/h3-7,10H,1-2H3,(H,13,15)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7574 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -3.04783	SlogP: 1.4338	Reactive groups: 0

Topological Properties
Globularity: 0.0993507	Sterimol/B1: 2.32289	Sterimol/B2: 4.04366	Sterimol/B3: 4.23021
Sterimol/B4: 4.84849	Sterimol/L: 14.3263

Surface and Volume Properties
Accessible surface: 461.615	Positive charged surface: 227.692	Negative charged surface: 233.923	Volume: 233.5
Hydrophobic surface: 235.886	Hydrophilic surface: 225.729

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03951944
VITASM-ZINC03188207