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MMsINC code: MMs03422897

Type: Ionized
Formula: C₁₁H₁₇N₂O₄+

SMILES:

O(CC)c1ccc([N+](=O)[O-])cc1C[NH2+]CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7317 kcal/mol

Physical Properties
Molecular Weight: 241.267 g/mol	logS: -2.06627	SlogP: 0.3156	Reactive groups: 0

Topological Properties
Globularity: 0.124154	Sterimol/B1: 2.5559	Sterimol/B2: 3.34504	Sterimol/B3: 3.93769
Sterimol/B4: 8.42169	Sterimol/L: 13.0608

Surface and Volume Properties
Accessible surface: 473.342	Positive charged surface: 313.317	Negative charged surface: 160.025	Volume: 229.625
Hydrophobic surface: 305.331	Hydrophilic surface: 168.011

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

search links for this molecule:

Parent related molecule:

MMs03422896
PUBCHEM-ZINC05863552