MMsINC Database Search


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MMsINC code: MMs00751535

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O(C)c1c2c(cccc2)c(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C16H12N2O4/c1-22-13-7-6-9(10-4-2-3-5-11(10)13)8-12-14(19)17-16(21)18-15(12)20/h2-8H,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2718 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -4.73936	SlogP: 1.5978	Reactive groups: 0

Topological Properties
Globularity: 0.0657737	Sterimol/B1: 1.99598	Sterimol/B2: 3.18789	Sterimol/B3: 3.2789
Sterimol/B4: 8.6607	Sterimol/L: 13.7104

Surface and Volume Properties
Accessible surface: 494.021	Positive charged surface: 298.583	Negative charged surface: 184.387	Volume: 260.375
Hydrophobic surface: 306.854	Hydrophilic surface: 187.167

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: no related molecules available.