MMsINC Database Search


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MMsINC code: MMs01487397

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

o1nc(-c2ccccc2)c(C(OCc2cc(ccc2OCC)C(=O)C)=O)c1C

InChI:

InChI=1/C22H21NO5/c1-4-26-19-11-10-17(14(2)24)12-18(19)13-27-22(25)20-15(3)28-23-21(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)=97.5441 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.57929	SlogP: 4.87472	Reactive groups: 0

Topological Properties
Globularity: 0.288093	Sterimol/B1: 1.99672	Sterimol/B2: 5.99302	Sterimol/B3: 6.26404
Sterimol/B4: 10.8405	Sterimol/L: 14.8259

Surface and Volume Properties
Accessible surface: 678.135	Positive charged surface: 377.297	Negative charged surface: 300.838	Volume: 365.5
Hydrophobic surface: 555.491	Hydrophilic surface: 122.644

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.