MMsINC Database Search


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

PUBCHEM-ZINC05273678

MMsINC code: MMs03229144

Type: Neutral
Formula: C₁₇H₂₃NO₉

SMILES:

O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1ccccc1)C(O)=O

InChI:

InChI=1/C17H23NO9/c1-9(20)18-13-11(21)7-17(16(24)25,26-10-5-3-2-4-6-10)27-15(13)14(23)12(22)8-19/h2-6,11-15,19,21-23H,7-8H2,1H3,(H,18,20)(H,24,25)/t11-,12+,13-,14+,15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.294 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.369 g/mol	logS: -1.35008	SlogP: -1.7851	Reactive groups: 0

Topological Properties
Globularity: 0.283071	Sterimol/B1: 3.83077	Sterimol/B2: 5.35263	Sterimol/B3: 6.17166
Sterimol/B4: 6.67301	Sterimol/L: 14.647

Surface and Volume Properties
Accessible surface: 577.98	Positive charged surface: 388.099	Negative charged surface: 189.882	Volume: 332.75
Hydrophobic surface: 338.843	Hydrophilic surface: 239.137

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs03229145
PUBCHEM-ZINC05273678