MMsINC Database Search


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MMsINC code: MMs02632906

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)C)cc1O)cc(cc2C)C

InChI:

InChI=1/C17H16N2O3/c1-9-6-10(2)16-14(7-9)19-17(22-16)13-5-4-12(8-15(13)21)18-11(3)20/h4-8,21H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9726 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -5.18244	SlogP: 3.77564	Reactive groups: 0

Topological Properties
Globularity: 0.00970035	Sterimol/B1: 2.51388	Sterimol/B2: 2.53674	Sterimol/B3: 3.1076
Sterimol/B4: 6.17214	Sterimol/L: 17.8683

Surface and Volume Properties
Accessible surface: 553.853	Positive charged surface: 346.106	Negative charged surface: 207.747	Volume: 282
Hydrophobic surface: 432.137	Hydrophilic surface: 121.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.