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MMsINC code: MMs00441696

Type: Neutral
Formula: C₁₁H₉NO₅

SMILES:

OC(=O)c1cc(NC(=O)\C=C/C(O)=O)ccc1

InChI:

InChI=1/C11H9NO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,13)(H,14,15)(H,16,17)/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6679 kcal/mol

Physical Properties
Molecular Weight: 235.195 g/mol	logS: -2.05803	SlogP: 0.9641	Reactive groups: 0

Topological Properties
Globularity: 0.0836286	Sterimol/B1: 2.58122	Sterimol/B2: 2.69137	Sterimol/B3: 4.25457
Sterimol/B4: 6.12679	Sterimol/L: 12.7202

Surface and Volume Properties
Accessible surface: 431.87	Positive charged surface: 236.898	Negative charged surface: 194.972	Volume: 201.75
Hydrophobic surface: 209.036	Hydrophilic surface: 222.834

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00441697
ASINEX-ZINC06223526