MMsINC Database Search


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MMsINC code: MMs00528186

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1c2c(nc1C)cccc2C(=O)NCC(O)c1ccccc1

InChI:

InChI=1/C17H16N2O3/c1-11-19-14-9-5-8-13(16(14)22-11)17(21)18-10-15(20)12-6-3-2-4-7-12/h2-9,15,20H,10H2,1H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3744 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.71867	SlogP: 2.69512	Reactive groups: 0

Topological Properties
Globularity: 0.0467281	Sterimol/B1: 2.25247	Sterimol/B2: 3.49672	Sterimol/B3: 3.73474
Sterimol/B4: 8.082	Sterimol/L: 17.0799

Surface and Volume Properties
Accessible surface: 553.926	Positive charged surface: 321.853	Negative charged surface: 232.073	Volume: 281.75
Hydrophobic surface: 432.214	Hydrophilic surface: 121.712

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: no related molecules available.