MMsINC Database Search


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MMsINC code: MMs00184686

Type: Neutral
Formula: C₂₂H₁₆N₂O₅

SMILES:

O(C)c1ccc(N2C(=O)c3c(ccc(c3)C(=O)Nc3ccccc3O)C2=O)cc1

InChI:

InChI=1/C22H16N2O5/c1-29-15-9-7-14(8-10-15)24-21(27)16-11-6-13(12-17(16)22(24)28)20(26)23-18-4-2-3-5-19(18)25/h2-12,25H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.653 kcal/mol

Physical Properties
Molecular Weight: 388.379 g/mol	logS: -5.41701	SlogP: 3.4537	Reactive groups: 0

Topological Properties
Globularity: 0.00825962	Sterimol/B1: 2.81921	Sterimol/B2: 2.96696	Sterimol/B3: 3.0932
Sterimol/B4: 6.10554	Sterimol/L: 21.9479

Surface and Volume Properties
Accessible surface: 644.387	Positive charged surface: 377.881	Negative charged surface: 266.505	Volume: 348.875
Hydrophobic surface: 483.766	Hydrophilic surface: 160.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.