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MMsINC code: MMs01444808

Type: Neutral
Formula: C₁₅H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC(CC)CC)=O

InChI:

InChI=1/C15H20N2O6/c1-4-11(5-2)16-14(18)9-23-15(19)10-6-7-13(22-3)12(8-10)17(20)21/h6-8,11H,4-5,9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1449 kcal/mol

Physical Properties
Molecular Weight: 324.333 g/mol	logS: -3.83775	SlogP: 2.065	Reactive groups: 0

Topological Properties
Globularity: 0.0501341	Sterimol/B1: 2.12936	Sterimol/B2: 2.34351	Sterimol/B3: 5.43763
Sterimol/B4: 7.03183	Sterimol/L: 17.2377

Surface and Volume Properties
Accessible surface: 587.694	Positive charged surface: 377.152	Negative charged surface: 210.542	Volume: 299.625
Hydrophobic surface: 396.011	Hydrophilic surface: 191.683

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.