MMsINC Database Search


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MMsINC code: MMs01579148

Type: Neutral
Formula: C₁₈H₂₂N₂O₆

SMILES:

O(CC(=O)c1cc(n(CCOC)c1C)C)c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C18H22N2O6/c1-12-9-15(13(2)19(12)7-8-24-3)17(21)11-26-18-6-5-14(25-4)10-16(18)20(22)23/h5-6,9-10H,7-8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.124 kcal/mol

Physical Properties
Molecular Weight: 362.382 g/mol	logS: -3.48177	SlogP: 3.19624	Reactive groups: 0

Topological Properties
Globularity: 0.0302109	Sterimol/B1: 2.18448	Sterimol/B2: 2.49523	Sterimol/B3: 4.32692
Sterimol/B4: 8.55252	Sterimol/L: 20.3414

Surface and Volume Properties
Accessible surface: 638.701	Positive charged surface: 426.387	Negative charged surface: 212.314	Volume: 340.25
Hydrophobic surface: 509.672	Hydrophilic surface: 129.029

Pharmacophoric Properties
Hydrogen bond donors: 0	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.