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MMsINC code: MMs01084495

Type: Neutral
Formula: C₁₆H₁₃NO₄

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)/b8-4+,14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3429 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.12351	SlogP: 2.6913	Reactive groups: 0

Topological Properties
Globularity: 0.00529236	Sterimol/B1: 2.76913	Sterimol/B2: 2.96058	Sterimol/B3: 3.42438
Sterimol/B4: 5.49825	Sterimol/L: 18.3264

Surface and Volume Properties
Accessible surface: 536.415	Positive charged surface: 262.602	Negative charged surface: 273.813	Volume: 263.75
Hydrophobic surface: 415.796	Hydrophilic surface: 120.619

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01084496
CHEMSTAR-ZINC03153813