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MMsINC code: MMs02811328

Type: Ionized
Formula: C₁₅H₂₃N₂O₄+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H22N2O4/c1-12-6-8-16(9-7-12)10-14(18)11-21-15-4-2-13(3-5-15)17(19)20/h2-5,12,14,18H,6-11H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0423 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -3.16582	SlogP: 0.6493	Reactive groups: 0

Topological Properties
Globularity: 0.0334558	Sterimol/B1: 2.75741	Sterimol/B2: 3.19202	Sterimol/B3: 4.09647
Sterimol/B4: 4.3923	Sterimol/L: 19.0675

Surface and Volume Properties
Accessible surface: 559.024	Positive charged surface: 375.032	Negative charged surface: 183.991	Volume: 288
Hydrophobic surface: 407.483	Hydrophilic surface: 151.541

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:

MMs02811327
PUBCHEM-ZINC01473262