MMsINC Database Search


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

MMsINC code: MMs00287123

Type: Neutral
Formula: C₂₁H₂₃NO₈

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\C(=C\c1ccc(OC)cc1OC)\C(O)=O

InChI:

InChI=1/C21H23NO8/c1-26-14-7-6-12(16(11-14)27-2)8-15(21(24)25)22-20(23)13-9-17(28-3)19(30-5)18(10-13)29-4/h6-11H,1-5H3,(H,22,23)(H,24,25)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.174 kcal/mol

Physical Properties
Molecular Weight: 417.414 g/mol	logS: -4.11802	SlogP: 2.5851	Reactive groups: 0

Topological Properties
Globularity: 0.0397846	Sterimol/B1: 2.73446	Sterimol/B2: 3.66149	Sterimol/B3: 4.81493
Sterimol/B4: 7.53966	Sterimol/L: 20.2307

Surface and Volume Properties
Accessible surface: 705.33	Positive charged surface: 554.375	Negative charged surface: 150.955	Volume: 381.125
Hydrophobic surface: 570.191	Hydrophilic surface: 135.139

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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

MMs00287124
ASINEX-ZINC03154380