MMsINC Database Search


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MMsINC code: MMs01291753

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O=C1N(Cc2cc(ccc2)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0514 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -3.67203	SlogP: 2.4474	Reactive groups: 0

Topological Properties
Globularity: 0.115933	Sterimol/B1: 2.53863	Sterimol/B2: 2.99597	Sterimol/B3: 4.79167
Sterimol/B4: 5.72367	Sterimol/L: 14.0817

Surface and Volume Properties
Accessible surface: 494.239	Positive charged surface: 260.897	Negative charged surface: 233.342	Volume: 251.375
Hydrophobic surface: 321.846	Hydrophilic surface: 172.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01291754
ENAMINE-ZINC03163470