MMsINC Database Search


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MMsINC code: MMs00927599

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc(NC(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)ccc1

InChI:

InChI=1/C19H18N2O4/c1-21-16-9-4-3-8-14(16)15(18(21)19(23)24)11-17(22)20-12-6-5-7-13(10-12)25-2/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4005 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.77295	SlogP: 3.42547	Reactive groups: 0

Topological Properties
Globularity: 0.082123	Sterimol/B1: 3.05169	Sterimol/B2: 4.30654	Sterimol/B3: 4.83068
Sterimol/B4: 7.36309	Sterimol/L: 16.8598

Surface and Volume Properties
Accessible surface: 592.02	Positive charged surface: 393.894	Negative charged surface: 194.789	Volume: 319
Hydrophobic surface: 467.741	Hydrophilic surface: 124.279

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

MMs00927600
CHEMDIV-ZINC04116124