MMsINC Database Search


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MMsINC code: MMs02711964

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H16N2O4/c1-2-22-14-6-4-3-5-13(14)18-16(21)17-12-9-7-11(8-10-12)15(19)20/h3-10H,2H2,1H3,(H,19,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9146 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.59904	SlogP: 3.4275	Reactive groups: 0

Topological Properties
Globularity: 0.015537	Sterimol/B1: 1.979	Sterimol/B2: 2.53067	Sterimol/B3: 2.92242
Sterimol/B4: 8.2653	Sterimol/L: 17.2314

Surface and Volume Properties
Accessible surface: 557.111	Positive charged surface: 344.572	Negative charged surface: 212.539	Volume: 280.25
Hydrophobic surface: 374.062	Hydrophilic surface: 183.049

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02711965
PUBCHEM-ZINC00609520