MMsINC Database Search


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MMsINC code: MMs01580208

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1ncccc1)C(C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C16H16N2O3/c1-11-6-5-7-13(10-11)18-15(19)12(2)21-16(20)14-8-3-4-9-17-14/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2975 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.45895	SlogP: 2.57402	Reactive groups: 0

Topological Properties
Globularity: 0.0306179	Sterimol/B1: 2.91938	Sterimol/B2: 3.36367	Sterimol/B3: 4.26006
Sterimol/B4: 4.99181	Sterimol/L: 17.6803

Surface and Volume Properties
Accessible surface: 545.4	Positive charged surface: 331.18	Negative charged surface: 214.22	Volume: 275.375
Hydrophobic surface: 435.262	Hydrophilic surface: 110.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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.