MMsINC Database Search


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MMsINC code: MMs01503970

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

o1c(nc(C(OCc2cc(ccc2OCC)C(=O)C)=O)c1C)-c1ccccc1

InChI:

InChI=1/C22H21NO5/c1-4-26-19-11-10-17(14(2)24)12-18(19)13-27-22(25)20-15(3)28-21(23-20)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8504 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -6.19087	SlogP: 4.87472	Reactive groups: 0

Topological Properties
Globularity: 0.00802066	Sterimol/B1: 2.39247	Sterimol/B2: 2.54139	Sterimol/B3: 3.74608
Sterimol/B4: 9.67283	Sterimol/L: 18.9375

Surface and Volume Properties
Accessible surface: 690.118	Positive charged surface: 416.927	Negative charged surface: 273.19	Volume: 364.375
Hydrophobic surface: 568.664	Hydrophilic surface: 121.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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.