MMsINC Database Search


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MMsINC code: MMs01482008

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC(OCC(=O)Nc1cc(ccc1C)C)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H18N2O6/c1-12-7-8-13(2)14(9-12)19-17(21)10-26-18(22)11-25-16-6-4-3-5-15(16)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.254 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -5.26448	SlogP: 2.77234	Reactive groups: 1

Topological Properties
Globularity: 0.0114506	Sterimol/B1: 2.02699	Sterimol/B2: 2.24734	Sterimol/B3: 3.23741
Sterimol/B4: 7.71629	Sterimol/L: 19.2298

Surface and Volume Properties
Accessible surface: 632.293	Positive charged surface: 353.778	Negative charged surface: 278.515	Volume: 323
Hydrophobic surface: 480.352	Hydrophilic surface: 151.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.