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MMsINC code: MMs02909489

Type: Ionized
Formula: C₁₃H₂₁N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(CC)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H20N2O4/c1-3-10(2)14-8-12(16)9-19-13-6-4-11(5-7-13)15(17)18/h4-7,10,12,14,16H,3,8-9H2,1-2H3/p+1/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7757 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.62169	SlogP: 0.6964	Reactive groups: 0

Topological Properties
Globularity: 0.0413358	Sterimol/B1: 2.42769	Sterimol/B2: 2.63346	Sterimol/B3: 4.53816
Sterimol/B4: 5.00759	Sterimol/L: 18.0474

Surface and Volume Properties
Accessible surface: 534.532	Positive charged surface: 336.161	Negative charged surface: 198.371	Volume: 267.25
Hydrophobic surface: 364.024	Hydrophilic surface: 170.508

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02909488
PUBCHEM-ZINC02679916