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MMsINC code: MMs01081964

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

O(CC(NCc1ccccc1[N+](=O)[O-])C)C

InChI:

InChI=1/C11H16N2O3/c1-9(8-16-2)12-7-10-5-3-4-6-11(10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6124 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -2.38546	SlogP: 1.9857	Reactive groups: 0

Topological Properties
Globularity: 0.149971	Sterimol/B1: 2.21948	Sterimol/B2: 3.34466	Sterimol/B3: 4.35323
Sterimol/B4: 6.73984	Sterimol/L: 13.2032

Surface and Volume Properties
Accessible surface: 446.219	Positive charged surface: 296.089	Negative charged surface: 150.131	Volume: 216.75
Hydrophobic surface: 347.989	Hydrophilic surface: 98.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01081965
CHEMSTAR-ZINC02738576