MMsINC Database Search


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MMsINC code: MMs00334097

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

O(C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)N)C

InChI:

InChI=1/C13H12N2O4/c1-19-11(16)7-15-6-9(12(17)13(14)18)8-4-2-3-5-10(8)15/h2-6H,7H2,1H3,(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9313 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -2.56043	SlogP: 0.7487	Reactive groups: 1

Topological Properties
Globularity: 0.0738059	Sterimol/B1: 2.09191	Sterimol/B2: 3.04098	Sterimol/B3: 4.2538
Sterimol/B4: 7.67026	Sterimol/L: 13.7649

Surface and Volume Properties
Accessible surface: 473.771	Positive charged surface: 297.664	Negative charged surface: 170.762	Volume: 234
Hydrophobic surface: 289.64	Hydrophilic surface: 184.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.