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MMsINC code: MMs01872122

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O=C1N(C(CC)C(O)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C12H12N2O4/c1-2-9(11(16)17)14-10(15)7-5-3-4-6-8(7)13-12(14)18/h3-6,9H,2H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2596 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -2.35673	SlogP: 1.5375	Reactive groups: 0

Topological Properties
Globularity: 0.167073	Sterimol/B1: 2.34374	Sterimol/B2: 2.42038	Sterimol/B3: 4.87777
Sterimol/B4: 5.36818	Sterimol/L: 12.5774

Surface and Volume Properties
Accessible surface: 427.728	Positive charged surface: 247.554	Negative charged surface: 180.174	Volume: 217.75
Hydrophobic surface: 249.01	Hydrophilic surface: 178.718

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01872123
IBS-ZINC03883089