MMsINC Database Search


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MMsINC code: MMs02588119

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O1CCCOC12c1c(N(CCCOc3ccc(OC)cc3)C2=O)c(ccc1)C

InChI:

InChI=1/C22H25NO5/c1-16-6-3-7-19-20(16)23(21(24)22(19)27-14-5-15-28-22)12-4-13-26-18-10-8-17(25-2)9-11-18/h3,6-11H,4-5,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.483 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -4.55257	SlogP: 3.72052	Reactive groups: 0

Topological Properties
Globularity: 0.0584817	Sterimol/B1: 2.86243	Sterimol/B2: 3.26971	Sterimol/B3: 5.07264
Sterimol/B4: 8.12539	Sterimol/L: 19.3316

Surface and Volume Properties
Accessible surface: 654.885	Positive charged surface: 455.587	Negative charged surface: 199.298	Volume: 368.5
Hydrophobic surface: 604.345	Hydrophilic surface: 50.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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.