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MMsINC code: MMs02700244

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O=C1/C(/CCCC1C)=C/Nc1ccc(cc1C)C(O)=O

InChI:

InChI=1/C16H19NO3/c1-10-4-3-5-13(15(10)18)9-17-14-7-6-12(16(19)20)8-11(14)2/h6-10,17H,3-5H2,1-2H3,(H,19,20)/b13-9+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9188 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.75616	SlogP: 3.37812	Reactive groups: 1

Topological Properties
Globularity: 0.0226247	Sterimol/B1: 2.0229	Sterimol/B2: 2.83917	Sterimol/B3: 3.28823
Sterimol/B4: 6.94515	Sterimol/L: 16.0563

Surface and Volume Properties
Accessible surface: 518.33	Positive charged surface: 320.863	Negative charged surface: 197.467	Volume: 270.25
Hydrophobic surface: 369.723	Hydrophilic surface: 148.607

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02700246
PUBCHEM-ZINC00531128