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MMsINC code: MMs02628521

Type: Ionized
Formula: C₁₅H₁₇N₂O₅-

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H18N2O5/c1-9-12(7-4-8-13(9)17(21)22)16-14(18)10-5-2-3-6-11(10)15(19)20/h4,7-8,10-11H,2-3,5-6H2,1H3,(H,16,18)(H,19,20)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2515 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -3.88974	SlogP: 1.39802	Reactive groups: 0

Topological Properties
Globularity: 0.0876078	Sterimol/B1: 2.21729	Sterimol/B2: 3.58537	Sterimol/B3: 4.19888
Sterimol/B4: 6.47815	Sterimol/L: 15.0085

Surface and Volume Properties
Accessible surface: 517.445	Positive charged surface: 268.394	Negative charged surface: 249.05	Volume: 275.75
Hydrophobic surface: 343.264	Hydrophilic surface: 174.181

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

MMs02628520
PUBCHEM-ZINC00038645