MMsINC Database Search


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MMsINC code: MMs02334503

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)=60.5101 kcal/mol

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

Topological Properties
Globularity: 0.323849	Sterimol/B1: 2.37326	Sterimol/B2: 3.84471	Sterimol/B3: 5.68169
Sterimol/B4: 8.61298	Sterimol/L: 13.5363

Surface and Volume Properties
Accessible surface: 545.498	Positive charged surface: 370.153	Negative charged surface: 175.345	Volume: 274.5
Hydrophobic surface: 359.99	Hydrophilic surface: 185.508

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.