MMsINC Database Search


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MMsINC code: MMs01724835

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O1c2c(cc(cc2)C(C)C)C(=O)c2cc(C(O)=O)c(nc12)N

InChI:

InChI=1/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4837 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -4.56566	SlogP: 2.8221	Reactive groups: 0

Topological Properties
Globularity: 0.0332779	Sterimol/B1: 2.43292	Sterimol/B2: 3.83574	Sterimol/B3: 4.72574
Sterimol/B4: 4.78764	Sterimol/L: 16.0114

Surface and Volume Properties
Accessible surface: 508.308	Positive charged surface: 319.578	Negative charged surface: 188.73	Volume: 266.375
Hydrophobic surface: 250.019	Hydrophilic surface: 258.289

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01724836
FDA-ZINC00000928