MMsINC Database Search


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MMsINC code: MMs01460219

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)NCc1ccc(OC)cc1)=O)cccc2

InChI:

InChI=1/C22H21NO5/c1-26-18-9-7-15(8-10-18)13-23-21(24)14-28-22(25)19-11-16-5-3-4-6-17(16)12-20(19)27-2/h3-12H,13-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.641 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.68572	SlogP: 3.5966	Reactive groups: 0

Topological Properties
Globularity: 0.021485	Sterimol/B1: 2.55372	Sterimol/B2: 4.7927	Sterimol/B3: 5.42614
Sterimol/B4: 6.31889	Sterimol/L: 22.2039

Surface and Volume Properties
Accessible surface: 695.209	Positive charged surface: 465.329	Negative charged surface: 218.331	Volume: 364.375
Hydrophobic surface: 590.042	Hydrophilic surface: 105.167

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.