MMsINC Database Search


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MMsINC code: MMs00919844

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H14N2O4/c1-11(21)12-2-6-14(7-3-12)19-18(23)16-10-17(24-20-16)13-4-8-15(22)9-5-13/h2-10,22H,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2796 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.49964	SlogP: 3.5021	Reactive groups: 0

Topological Properties
Globularity: 0.00820524	Sterimol/B1: 2.52212	Sterimol/B2: 3.01922	Sterimol/B3: 3.75037
Sterimol/B4: 3.82076	Sterimol/L: 20.7384

Surface and Volume Properties
Accessible surface: 580.987	Positive charged surface: 309.268	Negative charged surface: 271.72	Volume: 295.75
Hydrophobic surface: 407.747	Hydrophilic surface: 173.24

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.