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MMsINC code: MMs00501764

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC(=O)C(CC(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO4/c14-11(15)5-8(12(16)17)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7637 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.45797	SlogP: 1.8108	Reactive groups: 0

Topological Properties
Globularity: 0.131072	Sterimol/B1: 2.50402	Sterimol/B2: 3.706	Sterimol/B3: 3.75876
Sterimol/B4: 5.97462	Sterimol/L: 13.0966

Surface and Volume Properties
Accessible surface: 428.821	Positive charged surface: 246.077	Negative charged surface: 178.027	Volume: 205.75
Hydrophobic surface: 224.281	Hydrophilic surface: 204.54

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00501765
CHEMBLOCK-ZINC00141570