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MMsINC code: MMs01900632

Type: Neutral
Formula: C₁₄H₂₂N₂O₄

SMILES:

O(CC(O)CNC(C)(C)C)c1cc(ccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H22N2O4/c1-10-5-6-12(16(18)19)13(7-10)20-9-11(17)8-15-14(2,3)4/h5-7,11,15,17H,8-9H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9114 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -3.24544	SlogP: 2.03102	Reactive groups: 0

Topological Properties
Globularity: 0.0479258	Sterimol/B1: 1.969	Sterimol/B2: 3.53623	Sterimol/B3: 3.70825
Sterimol/B4: 8.25066	Sterimol/L: 15.9111

Surface and Volume Properties
Accessible surface: 545.183	Positive charged surface: 328.202	Negative charged surface: 216.982	Volume: 278
Hydrophobic surface: 362.147	Hydrophilic surface: 183.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01900633
IBS-ZINC04837624