MMsINC Database Search


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MMsINC code: MMs01555914

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O)cccc2

InChI:

InChI=1/C22H19NO5/c1-14(24)15-8-5-9-18(10-15)23-21(25)13-28-22(26)19-11-16-6-3-4-7-17(16)12-20(19)27-2/h3-12H,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.621 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -6.00357	SlogP: 3.8465	Reactive groups: 0

Topological Properties
Globularity: 0.0170372	Sterimol/B1: 2.39085	Sterimol/B2: 3.62193	Sterimol/B3: 3.78708
Sterimol/B4: 8.17562	Sterimol/L: 17.8937

Surface and Volume Properties
Accessible surface: 666.186	Positive charged surface: 406.868	Negative charged surface: 249.036	Volume: 356.5
Hydrophobic surface: 544.034	Hydrophilic surface: 122.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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.