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MMsINC code: MMs00061169

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C13H15NO3/c1-8-3-4-11(5-9(8)2)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1925 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.2119	SlogP: 1.74094	Reactive groups: 0

Topological Properties
Globularity: 0.026754	Sterimol/B1: 2.57566	Sterimol/B2: 3.1047	Sterimol/B3: 3.22406
Sterimol/B4: 5.18405	Sterimol/L: 14.3963

Surface and Volume Properties
Accessible surface: 447.446	Positive charged surface: 271.548	Negative charged surface: 175.898	Volume: 224.5
Hydrophobic surface: 319.05	Hydrophilic surface: 128.396

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

MMs00061170
ASINEX-ZINC00034947