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MMsINC code: MMs00785064

Type: Ionized
Formula: C₁₅H₁₅N₂O₅-

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=CCC1C(=O)[O-])C

InChI:

InChI=1/C15H16N2O5/c1-9-2-7-12(15(19)20)13(8-9)14(18)16-10-3-5-11(6-4-10)17(21)22/h2-6,12-13H,7-8H2,1H3,(H,16,18)(H,19,20)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6266 kcal/mol

Physical Properties
Molecular Weight: 303.294 g/mol	logS: -2.89535	SlogP: 1.2557	Reactive groups: 0

Topological Properties
Globularity: 0.0294632	Sterimol/B1: 2.23085	Sterimol/B2: 2.51716	Sterimol/B3: 3.43201
Sterimol/B4: 6.85423	Sterimol/L: 16.6082

Surface and Volume Properties
Accessible surface: 511.699	Positive charged surface: 256.963	Negative charged surface: 254.737	Volume: 269.5
Hydrophobic surface: 320.8	Hydrophilic surface: 190.899

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:

MMs00785063
CHEMBRIDGE-ZINC04755551