MMsINC Database Search


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MMsINC code: MMs01536242

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(C(C)C)C(=O)CC(N)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H16N2O4/c1-8(2)18-12(15)7-10(13)9-5-3-4-6-11(9)14(16)17/h3-6,8,10H,7,13H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7083 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -2.78454	SlogP: 2.0318	Reactive groups: 1

Topological Properties
Globularity: 0.0692796	Sterimol/B1: 3.03664	Sterimol/B2: 3.80337	Sterimol/B3: 3.97861
Sterimol/B4: 4.98419	Sterimol/L: 14.699

Surface and Volume Properties
Accessible surface: 474.968	Positive charged surface: 269.88	Negative charged surface: 205.088	Volume: 235.875
Hydrophobic surface: 297.618	Hydrophilic surface: 177.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.