MMsINC Database Search


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

MMsINC code: MMs01835065

Type: Ionized
Formula: C₂₂H₂₂NO₇+

SMILES:

O1C=C(Oc2ccc(cc2)C(OC)=O)C(=O)c2c1c(C[NH+]1CCOCC1)c(O)cc2

InChI:

InChI=1/C22H21NO7/c1-27-22(26)14-2-4-15(5-3-14)30-19-13-29-21-16(20(19)25)6-7-18(24)17(21)12-23-8-10-28-11-9-23/h2-7,13,24H,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.57 kcal/mol

Physical Properties
Molecular Weight: 412.418 g/mol	logS: -4.45885	SlogP: 1.3558	Reactive groups: 1

Topological Properties
Globularity: 0.0525944	Sterimol/B1: 2.49239	Sterimol/B2: 3.86374	Sterimol/B3: 4.04868
Sterimol/B4: 8.71446	Sterimol/L: 19.0751

Surface and Volume Properties
Accessible surface: 679.961	Positive charged surface: 485.577	Negative charged surface: 194.385	Volume: 378.375
Hydrophobic surface: 535.845	Hydrophilic surface: 144.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01835064
IBS-ZINC02333186