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MMsINC code: MMs00795632

Type: Ionized
Formula: C₁₁H₁₇N₂O₄+

SMILES:

O(CC[NH2+]CC(O)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H16N2O4/c1-9(14)8-12-5-6-17-11-4-2-3-10(7-11)13(15)16/h2-4,7,9,12,14H,5-6,8H2,1H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4487 kcal/mol

Physical Properties
Molecular Weight: 241.267 g/mol	logS: -2.09271	SlogP: -0.0822	Reactive groups: 0

Topological Properties
Globularity: 0.062934	Sterimol/B1: 3.21235	Sterimol/B2: 3.85919	Sterimol/B3: 4.16995
Sterimol/B4: 4.8686	Sterimol/L: 15.215

Surface and Volume Properties
Accessible surface: 493.636	Positive charged surface: 314.627	Negative charged surface: 179.009	Volume: 229.875
Hydrophobic surface: 320.627	Hydrophilic surface: 173.009

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

MMs00795631
CHEMBRIDGE-ZINC04833471