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MMsINC code: MMs02645954

Type: Ionized
Formula: C₁₅H₁₅N₂O₅-

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(cc1)C)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C15H16N2O5/c1-9-6-7-10(8-13(9)17(21)22)16-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,16,18)(H,19,20)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2406 kcal/mol

Physical Properties
Molecular Weight: 303.294 g/mol	logS: -2.72542	SlogP: 1.17402	Reactive groups: 0

Topological Properties
Globularity: 0.0314467	Sterimol/B1: 2.9962	Sterimol/B2: 3.41602	Sterimol/B3: 3.47239
Sterimol/B4: 5.32421	Sterimol/L: 15.478

Surface and Volume Properties
Accessible surface: 514.002	Positive charged surface: 260.24	Negative charged surface: 253.762	Volume: 269.875
Hydrophobic surface: 315.991	Hydrophilic surface: 198.011

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:

MMs02645953
PUBCHEM-ZINC00253669