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MMsINC code: MMs03359608

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5086 kcal/mol

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

Topological Properties
Globularity: 0.121847	Sterimol/B1: 2.14416	Sterimol/B2: 3.39313	Sterimol/B3: 4.1812
Sterimol/B4: 6.47579	Sterimol/L: 14.9311

Surface and Volume Properties
Accessible surface: 468.801	Positive charged surface: 242.904	Negative charged surface: 225.897	Volume: 234.625
Hydrophobic surface: 251.193	Hydrophilic surface: 217.608

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

MMs03359609
PUBCHEM-ZINC05723106