MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01858330

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O1c2c(ccc(O)c2CN(C)C)C(=O)C(Oc2ccc(cc2)C(OCC)=O)=C1C

InChI:

InChI=1/C22H23NO6/c1-5-27-22(26)14-6-8-15(9-7-14)29-20-13(2)28-21-16(19(20)25)10-11-18(24)17(21)12-23(3)4/h6-11,24H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.627 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.82513	SlogP: 3.7825	Reactive groups: 1

Topological Properties
Globularity: 0.117647	Sterimol/B1: 2.1923	Sterimol/B2: 3.10797	Sterimol/B3: 6.69906
Sterimol/B4: 7.61194	Sterimol/L: 18.2982

Surface and Volume Properties
Accessible surface: 670.607	Positive charged surface: 457.507	Negative charged surface: 213.1	Volume: 375.625
Hydrophobic surface: 528.901	Hydrophilic surface: 141.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01858331
IBS-ZINC02420609