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MMsINC code: MMs01792284

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O\1c2c(ccc(O)c2CN2CCOCC2)C(=O)/C/1=C\c1cccc(OC)c1OC

InChI:

InChI=1/C22H23NO6/c1-26-18-5-3-4-14(21(18)27-2)12-19-20(25)15-6-7-17(24)16(22(15)29-19)13-23-8-10-28-11-9-23/h3-7,12,24H,8-11,13H2,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.382 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.45023	SlogP: 3.1242	Reactive groups: 1

Topological Properties
Globularity: 0.100506	Sterimol/B1: 3.90001	Sterimol/B2: 4.25284	Sterimol/B3: 5.29783
Sterimol/B4: 6.70687	Sterimol/L: 18.1946

Surface and Volume Properties
Accessible surface: 657.998	Positive charged surface: 510.664	Negative charged surface: 147.334	Volume: 370.625
Hydrophobic surface: 560.023	Hydrophilic surface: 97.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs01792285
IBS-ZINC02129341