MMsINC Database Search


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MMsINC code: MMs02334504

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(C(C#N)C(OCC)=O)C#N

InChI:

InChI=1/C15H16N2O4/c1-4-21-15(18)12(9-17)11(8-16)10-5-6-13(19-2)14(7-10)20-3/h5-7,11-12H,4H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4859 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.64183	SlogP: 2.01387	Reactive groups: 0

Topological Properties
Globularity: 0.0770607	Sterimol/B1: 3.47761	Sterimol/B2: 3.68966	Sterimol/B3: 5.85556
Sterimol/B4: 6.21346	Sterimol/L: 16.4296

Surface and Volume Properties
Accessible surface: 545.738	Positive charged surface: 365.332	Negative charged surface: 180.406	Volume: 275.375
Hydrophobic surface: 360.72	Hydrophilic surface: 185.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.