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MMsINC code: MMs03359326

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

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

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)/t7-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2484 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -2.58768	SlogP: 1.2876	Reactive groups: 0

Topological Properties
Globularity: 0.179574	Sterimol/B1: 2.18052	Sterimol/B2: 3.66535	Sterimol/B3: 3.89291
Sterimol/B4: 8.40669	Sterimol/L: 13.2024

Surface and Volume Properties
Accessible surface: 472.133	Positive charged surface: 234.722	Negative charged surface: 237.411	Volume: 235.5
Hydrophobic surface: 251.303	Hydrophilic surface: 220.83

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

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Ions/Tautomers related molecules

MMs03359327
PUBCHEM-ZINC05721753