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MMsINC code: MMs01352140

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(CCOc1ccccc1)c1ccccc1C(OCC(=O)N1CCc2c1cccc2)=O

InChI:

InChI=1/C25H23NO5/c27-24(26-15-14-19-8-4-6-12-22(19)26)18-31-25(28)21-11-5-7-13-23(21)30-17-16-29-20-9-2-1-3-10-20/h1-13H,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.849 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -5.73602	SlogP: 3.89047	Reactive groups: 0

Topological Properties
Globularity: 0.0357279	Sterimol/B1: 2.54705	Sterimol/B2: 3.44858	Sterimol/B3: 3.52975
Sterimol/B4: 12.7154	Sterimol/L: 16.2845

Surface and Volume Properties
Accessible surface: 730.623	Positive charged surface: 454.879	Negative charged surface: 275.744	Volume: 400
Hydrophobic surface: 659.612	Hydrophilic surface: 71.011

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.