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MMsINC code: MMs03196770

Type: Ionized
Formula: C₁₄H₂₁N₂O₄+

SMILES:

O(CC(O)C[NH2+]C1CCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H20N2O4/c17-12(9-15-11-5-1-2-6-11)10-20-14-8-4-3-7-13(14)16(18)19/h3-4,7-8,11-12,15,17H,1-2,5-6,9-10H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1853 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -2.72142	SlogP: 0.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0912033	Sterimol/B1: 2.90645	Sterimol/B2: 3.59749	Sterimol/B3: 5.03977
Sterimol/B4: 5.40442	Sterimol/L: 15.9395

Surface and Volume Properties
Accessible surface: 520.069	Positive charged surface: 348.132	Negative charged surface: 171.937	Volume: 269.75
Hydrophobic surface: 413.493	Hydrophilic surface: 106.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03196769
PUBCHEM-ZINC05068280