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MMsINC code: MMs01251887

Type: Ionized
Formula: C₁₁H₁₇N₂O₄+

SMILES:

OC(C([NH+](C)C)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H16N2O4/c1-12(2)10(7-14)11(15)8-3-5-9(6-4-8)13(16)17/h3-6,10-11,14-15H,7H2,1-2H3/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9317 kcal/mol

Physical Properties
Molecular Weight: 241.267 g/mol	logS: -1.61709	SlogP: -0.7709	Reactive groups: 0

Topological Properties
Globularity: 0.13882	Sterimol/B1: 2.57616	Sterimol/B2: 3.07658	Sterimol/B3: 4.13848
Sterimol/B4: 4.9406	Sterimol/L: 13.6586

Surface and Volume Properties
Accessible surface: 452.377	Positive charged surface: 303.211	Negative charged surface: 149.166	Volume: 230.125
Hydrophobic surface: 250.432	Hydrophilic surface: 201.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs01251886
ENAMINE-ZINC02561228