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MMsINC code: MMs01792286

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)=146.496 kcal/mol

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

Topological Properties
Globularity: 0.104998	Sterimol/B1: 3.07904	Sterimol/B2: 4.504	Sterimol/B3: 4.61269
Sterimol/B4: 8.03197	Sterimol/L: 15.9724

Surface and Volume Properties
Accessible surface: 640.878	Positive charged surface: 481.992	Negative charged surface: 158.886	Volume: 371.625
Hydrophobic surface: 521.38	Hydrophilic surface: 119.498

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

MMs01792287
IBS-ZINC02129342