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MMsINC code: MMs02429561

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C(\C=N\c1ccccc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H13NO3/c1-11-6-8-12(9-7-11)15(18)10-17-14-5-3-2-4-13(14)16(19)20/h2-10H,1H3,(H,19,20)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9772 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -4.34474	SlogP: 1.94372	Reactive groups: 0

Topological Properties
Globularity: 0.0165131	Sterimol/B1: 2.62881	Sterimol/B2: 2.76533	Sterimol/B3: 3.58688
Sterimol/B4: 5.99985	Sterimol/L: 15.1292

Surface and Volume Properties
Accessible surface: 494.562	Positive charged surface: 239.903	Negative charged surface: 254.659	Volume: 256.375
Hydrophobic surface: 370.453	Hydrophilic surface: 124.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02429560
NCID-ZINC05024088