MMsINC Database Search


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MMsINC code: MMs00089967

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

OC=1c2c(NC(=O)C=1C(=O)Nc1cc(O)ccc1)cccc2

InChI:

InChI=1/C16H12N2O4/c19-10-5-3-4-9(8-10)17-15(21)13-14(20)11-6-1-2-7-12(11)18-16(13)22/h1-8,19H,(H,17,21)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0893 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.53334	SlogP: 2.2521	Reactive groups: 0

Topological Properties
Globularity: 0.0145875	Sterimol/B1: 2.41261	Sterimol/B2: 2.65987	Sterimol/B3: 2.85554
Sterimol/B4: 6.49051	Sterimol/L: 16.3527

Surface and Volume Properties
Accessible surface: 504.937	Positive charged surface: 281.66	Negative charged surface: 223.278	Volume: 261.75
Hydrophobic surface: 324.034	Hydrophilic surface: 180.903

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.