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MMsINC code: MMs03137572

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

O(CCCCCCCCCCOc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C22H28N2O6/c25-23(26)19-13-7-9-15-21(19)29-17-11-5-3-1-2-4-6-12-18-30-22-16-10-8-14-20(22)24(27)28/h7-10,13-16H,1-6,11-12,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.892 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -7.7284	SlogP: 6.0816	Reactive groups: 0

Topological Properties
Globularity: 0.00564675	Sterimol/B1: 2.37512	Sterimol/B2: 2.37855	Sterimol/B3: 3.74147
Sterimol/B4: 5.94903	Sterimol/L: 25.9105

Surface and Volume Properties
Accessible surface: 775.511	Positive charged surface: 460.217	Negative charged surface: 315.295	Volume: 398
Hydrophobic surface: 620.288	Hydrophilic surface: 155.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.