MMsINC Database Search


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MMsINC code: MMs03424642

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O(CC(=O)c1cc(n(C(COC)C)c1C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H22N2O5/c1-12-9-15(14(3)19(12)13(2)10-24-4)17(21)11-25-18-8-6-5-7-16(18)20(22)23/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.331 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.7586	SlogP: 3.57774	Reactive groups: 0

Topological Properties
Globularity: 0.0470947	Sterimol/B1: 2.27727	Sterimol/B2: 3.77418	Sterimol/B3: 4.54528
Sterimol/B4: 7.06945	Sterimol/L: 18.6865

Surface and Volume Properties
Accessible surface: 615.308	Positive charged surface: 372.533	Negative charged surface: 242.775	Volume: 330.875
Hydrophobic surface: 483.193	Hydrophilic surface: 132.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.