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MMsINC code: MMs01084496

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

o1cccc1\C=C\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C16H13NO4/c18-15(12-6-2-1-3-7-12)17-14(16(19)20)10-4-8-13-9-5-11-21-13/h1-11H,(H,17,18)(H,19,20)/p-1/b8-4+,14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.941 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -4.38396	SlogP: 1.3566	Reactive groups: 0

Topological Properties
Globularity: 0.0161881	Sterimol/B1: 2.67314	Sterimol/B2: 3.05323	Sterimol/B3: 3.57343
Sterimol/B4: 5.77837	Sterimol/L: 18.1338

Surface and Volume Properties
Accessible surface: 536.336	Positive charged surface: 232.873	Negative charged surface: 303.463	Volume: 266.875
Hydrophobic surface: 415.61	Hydrophilic surface: 120.726

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:

MMs01084495
CHEMSTAR-ZINC03153813