MMsINC Database Search


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

ASINEX-ZINC04954459

MMsINC code: MMs00412755

Type: Ionized
Formula: C₂₂H₁₅NO₇-2

SMILES:

O(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1ccc(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C22H17NO7/c24-20(13-29-15-4-2-1-3-5-15)23-14-6-8-16(9-7-14)30-17-10-11-18(21(25)26)19(12-17)22(27)28/h1-12H,13H2,(H,23,24)(H,25,26)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.281 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.362 g/mol	logS: -5.6741	SlogP: 1.2234	Reactive groups: 0

Topological Properties
Globularity: 0.0324407	Sterimol/B1: 3.79926	Sterimol/B2: 4.05749	Sterimol/B3: 4.70867
Sterimol/B4: 6.06201	Sterimol/L: 22.0791

Surface and Volume Properties
Accessible surface: 684.625	Positive charged surface: 319.953	Negative charged surface: 364.671	Volume: 361.625
Hydrophobic surface: 469.018	Hydrophilic surface: 215.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

Parent related molecule:

MMs00412754
ASINEX-ZINC04954459