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MMsINC code: MMs03080813

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(OCC)=O)cc1CC(=O)[O-]

InChI:

InChI=1/C17H16N2O5/c1-2-24-17(23)11-3-5-13(6-4-11)18-19-14-7-8-15(20)12(9-14)10-16(21)22/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0876 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -3.91599	SlogP: 2.27667	Reactive groups: 0

Topological Properties
Globularity: 0.01788	Sterimol/B1: 2.92367	Sterimol/B2: 3.29477	Sterimol/B3: 3.71813
Sterimol/B4: 5.36714	Sterimol/L: 19.9246

Surface and Volume Properties
Accessible surface: 585.095	Positive charged surface: 316.753	Negative charged surface: 268.342	Volume: 295.875
Hydrophobic surface: 420.116	Hydrophilic surface: 164.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03080811
PUBCHEM-ZINC03871910