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MMsINC code: MMs01780894

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

o1cccc1C(=O)N\C(=C/c1ccccc1)\C(O)=O

InChI:

InChI=1/C14H11NO4/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-9H,(H,15,16)(H,17,18)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.609 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -3.61769	SlogP: 2.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0516568	Sterimol/B1: 2.5581	Sterimol/B2: 2.75569	Sterimol/B3: 3.22432
Sterimol/B4: 9.2718	Sterimol/L: 12.8487

Surface and Volume Properties
Accessible surface: 467.292	Positive charged surface: 233.367	Negative charged surface: 233.925	Volume: 234.75
Hydrophobic surface: 336.128	Hydrophilic surface: 131.164

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

MMs01780895
IBS-ZINC02028199