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MMsINC code: MMs00847044

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)CNc1ccccc1C(O)=O

InChI:

InChI=1/C15H15NO3/c1-19-12-8-6-11(7-9-12)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4923 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.96902	SlogP: 3.2719	Reactive groups: 0

Topological Properties
Globularity: 0.066685	Sterimol/B1: 2.63326	Sterimol/B2: 4.70327	Sterimol/B3: 4.734
Sterimol/B4: 4.93701	Sterimol/L: 16.1381

Surface and Volume Properties
Accessible surface: 499.231	Positive charged surface: 319.996	Negative charged surface: 179.235	Volume: 250.75
Hydrophobic surface: 395.335	Hydrophilic surface: 103.896

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00847045
CHEMDIV-ZINC00258910