MMsINC Database Search


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MMsINC code: MMs00800498

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C16H14N2O4/c1-10(19)22-12-6-4-5-11(9-12)16(21)18-14-8-3-2-7-13(14)15(17)20/h2-9H,1H3,(H2,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9629 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -3.96051	SlogP: 1.9631	Reactive groups: 0

Topological Properties
Globularity: 0.0132379	Sterimol/B1: 2.53407	Sterimol/B2: 3.19752	Sterimol/B3: 3.96714
Sterimol/B4: 6.13787	Sterimol/L: 16.2268

Surface and Volume Properties
Accessible surface: 533.856	Positive charged surface: 301.582	Negative charged surface: 232.274	Volume: 273.375
Hydrophobic surface: 368.987	Hydrophilic surface: 164.869

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.