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MMsINC code: MMs01672340

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(CC(O)CN(C)C1CCCCC1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H24N2O4/c1-17(13-6-3-2-4-7-13)11-15(19)12-22-16-9-5-8-14(10-16)18(20)21/h5,8-10,13,15,19H,2-4,6-7,11-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7007 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.39198	SlogP: 2.599	Reactive groups: 0

Topological Properties
Globularity: 0.0456748	Sterimol/B1: 2.11834	Sterimol/B2: 2.68807	Sterimol/B3: 4.35319
Sterimol/B4: 6.82548	Sterimol/L: 18.5287

Surface and Volume Properties
Accessible surface: 568.625	Positive charged surface: 373.877	Negative charged surface: 194.749	Volume: 299
Hydrophobic surface: 448.405	Hydrophilic surface: 120.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01672341
ENAMINE-ZINC06552530