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MMsINC code: MMs00430468

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1c(cccc1C)C

InChI:

InChI=1/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-7-10(13(16)17)6-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6398 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -1.585	SlogP: 1.74094	Reactive groups: 0

Topological Properties
Globularity: 0.126704	Sterimol/B1: 2.24488	Sterimol/B2: 3.55349	Sterimol/B3: 4.09799
Sterimol/B4: 7.21336	Sterimol/L: 13.4468

Surface and Volume Properties
Accessible surface: 438.748	Positive charged surface: 255.37	Negative charged surface: 183.378	Volume: 225.25
Hydrophobic surface: 314.422	Hydrophilic surface: 124.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00430469
ASINEX-ZINC05001328