MMsINC Database Search


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MMsINC code: MMs00477305

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)C(OCC#N)=O

InChI:

InChI=1/C16H14N2O4/c17-8-10-22-16(20)13(11-12-5-2-1-3-6-12)18-15(19)14-7-4-9-21-14/h1-7,9,13H,10-11H2,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9744 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -3.89749	SlogP: 1.68745	Reactive groups: 0

Topological Properties
Globularity: 0.119233	Sterimol/B1: 2.29364	Sterimol/B2: 3.3063	Sterimol/B3: 3.61361
Sterimol/B4: 9.13821	Sterimol/L: 15.3667

Surface and Volume Properties
Accessible surface: 553.109	Positive charged surface: 291.828	Negative charged surface: 261.281	Volume: 280.125
Hydrophobic surface: 390.232	Hydrophilic surface: 162.877

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.