MMsINC Database Search


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MMsINC code: MMs00919152

Type: Neutral
Formula: C₁₂H₁₂N₂O₅

SMILES:

O=C1N(CCOC)C(=O)Nc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C12H12N2O5/c1-19-5-4-14-10(15)8-3-2-7(11(16)17)6-9(8)13-12(14)18/h2-3,6H,4-5H2,1H3,(H,13,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1888 kcal/mol

Physical Properties
Molecular Weight: 264.237 g/mol	logS: -1.94395	SlogP: 1.0189	Reactive groups: 0

Topological Properties
Globularity: 0.0909635	Sterimol/B1: 2.35726	Sterimol/B2: 2.56686	Sterimol/B3: 5.00474
Sterimol/B4: 5.26111	Sterimol/L: 14.9355

Surface and Volume Properties
Accessible surface: 466.125	Positive charged surface: 320.996	Negative charged surface: 145.129	Volume: 226.75
Hydrophobic surface: 277.909	Hydrophilic surface: 188.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00919153
CHEMDIV-ZINC03906546