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MMsINC code: MMs01840208

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O\1c2c(ccc(O)c2CN2CCOCC2)C(=O)/C/1=C\C=C\c1ccccc1OC

InChI:

InChI=1/C23H23NO5/c1-27-20-7-3-2-5-16(20)6-4-8-21-22(26)17-9-10-19(25)18(23(17)29-21)15-24-11-13-28-14-12-24/h2-10,25H,11-15H2,1H3/b6-4+,21-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.242 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -4.90567	SlogP: 3.6718	Reactive groups: 1

Topological Properties
Globularity: 0.0347915	Sterimol/B1: 2.49024	Sterimol/B2: 2.80749	Sterimol/B3: 4.56912
Sterimol/B4: 8.72505	Sterimol/L: 18.0133

Surface and Volume Properties
Accessible surface: 674.309	Positive charged surface: 473.147	Negative charged surface: 201.162	Volume: 375.25
Hydrophobic surface: 577.796	Hydrophilic surface: 96.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01840209
IBS-ZINC02350585