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MMsINC code: MMs00074237

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)=30.0591 kcal/mol

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

Topological Properties
Globularity: 0.0116383	Sterimol/B1: 2.17333	Sterimol/B2: 2.62525	Sterimol/B3: 2.69002
Sterimol/B4: 6.40491	Sterimol/L: 14.6782

Surface and Volume Properties
Accessible surface: 441.302	Positive charged surface: 231.979	Negative charged surface: 209.323	Volume: 203.375
Hydrophobic surface: 194.728	Hydrophilic surface: 246.574

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

MMs00074238
ASINEX-ZINC00097204