MMsINC Database Search


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MMsINC code: MMs00695052

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H13NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-11H,(H,17,18)(H,19,20)/p-1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6631 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -4.12657	SlogP: 1.2074	Reactive groups: 0

Topological Properties
Globularity: 0.129205	Sterimol/B1: 2.52563	Sterimol/B2: 3.58306	Sterimol/B3: 3.86091
Sterimol/B4: 8.48409	Sterimol/L: 12.4667

Surface and Volume Properties
Accessible surface: 502.351	Positive charged surface: 243.815	Negative charged surface: 258.535	Volume: 255.875
Hydrophobic surface: 388.928	Hydrophilic surface: 113.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00695051
CHEMBRIDGE-ZINC01706098