MMsINC Database Search


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MMsINC code: MMs00854114

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

Oc1ccccc1N1C(=O)C(CC1=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14N2O3/c21-16-8-4-3-7-15(16)20-17(22)9-12(18(20)23)13-10-19-14-6-2-1-5-11(13)14/h1-8,10,12,19,21H,9H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1881 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -3.53093	SlogP: 2.9206	Reactive groups: 0

Topological Properties
Globularity: 0.079469	Sterimol/B1: 2.39124	Sterimol/B2: 2.88412	Sterimol/B3: 5.28168
Sterimol/B4: 5.4482	Sterimol/L: 16.1363

Surface and Volume Properties
Accessible surface: 525.65	Positive charged surface: 271.417	Negative charged surface: 249.236	Volume: 282.375
Hydrophobic surface: 377.21	Hydrophilic surface: 148.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.