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MMsINC code: MMs02381849

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

O(C)c1cc2NC=C(C(O)=O)C(=O)c2cc1

InChI:

InChI=1/C11H9NO4/c1-16-6-2-3-7-9(4-6)12-5-8(10(7)13)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4326 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.96347	SlogP: 1.2719	Reactive groups: 1

Topological Properties
Globularity: 0.00623825	Sterimol/B1: 2.37438	Sterimol/B2: 2.37474	Sterimol/B3: 3.7878
Sterimol/B4: 4.21687	Sterimol/L: 13.8675

Surface and Volume Properties
Accessible surface: 405.419	Positive charged surface: 258.09	Negative charged surface: 147.329	Volume: 193.25
Hydrophobic surface: 243.931	Hydrophilic surface: 161.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02381850
NCID-ZINC03880907