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MMsINC code: MMs01604156

Type: Neutral
Formula: C₁₈H₂₂N₂O₇

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)N(C)C1CCCCC1)=O

InChI:

InChI=1/C18H22N2O7/c1-19(12-5-3-2-4-6-12)17(21)11-27-18(22)13-9-15-16(26-8-7-25-15)10-14(13)20(23)24/h9-10,12H,2-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.814 kcal/mol

Physical Properties
Molecular Weight: 378.381 g/mol	logS: -4.34416	SlogP: 2.3139	Reactive groups: 0

Topological Properties
Globularity: 0.0428614	Sterimol/B1: 2.54244	Sterimol/B2: 3.98545	Sterimol/B3: 4.91875
Sterimol/B4: 6.72021	Sterimol/L: 18.9252

Surface and Volume Properties
Accessible surface: 629.161	Positive charged surface: 432.017	Negative charged surface: 197.145	Volume: 335.875
Hydrophobic surface: 478.326	Hydrophilic surface: 150.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.