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MMsINC code: MMs03162353

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

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

InChI:

InChI=1/C12H11NO5/c1-7(14)11(8(2)15)12(16)9-3-5-10(6-4-9)13(17)18/h3-6,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2057 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -3.01558	SlogP: 2.0419	Reactive groups: 1

Topological Properties
Globularity: 0.055778	Sterimol/B1: 2.99882	Sterimol/B2: 3.31878	Sterimol/B3: 4.22985
Sterimol/B4: 4.38682	Sterimol/L: 14.0023

Surface and Volume Properties
Accessible surface: 434.283	Positive charged surface: 199.296	Negative charged surface: 234.986	Volume: 218.375
Hydrophobic surface: 251.336	Hydrophilic surface: 182.947

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03162354
PUBCHEM-ZINC04714961