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MMsINC code: MMs00083531

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O=C1c2c(N(C=C1C(O)=O)C(C)C)cccc2

InChI:

InChI=1/C13H13NO3/c1-8(2)14-7-10(13(16)17)12(15)9-5-3-4-6-11(9)14/h3-8H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9923 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.69846	SlogP: 2.0662	Reactive groups: 1

Topological Properties
Globularity: 0.121446	Sterimol/B1: 2.31897	Sterimol/B2: 2.97998	Sterimol/B3: 4.90508
Sterimol/B4: 8.18471	Sterimol/L: 10.6804

Surface and Volume Properties
Accessible surface: 426.687	Positive charged surface: 247.91	Negative charged surface: 178.776	Volume: 218.875
Hydrophobic surface: 257.128	Hydrophilic surface: 169.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00083532
ASINEX-ZINC00168695