MMsINC Database Search


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

MMsINC code: MMs00785842

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(C)C)c1ccc(OCCn2cc(c3c2cccc3)C(OC)=O)cc1

InChI:

InChI=1/C21H23NO4/c1-15(2)26-17-10-8-16(9-11-17)25-13-12-22-14-19(21(23)24-3)18-6-4-5-7-20(18)22/h4-11,14-15H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2579 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.50004	SlogP: 4.5605	Reactive groups: 0

Topological Properties
Globularity: 0.0543897	Sterimol/B1: 2.35837	Sterimol/B2: 5.52929	Sterimol/B3: 5.72634
Sterimol/B4: 6.48694	Sterimol/L: 19.4323

Surface and Volume Properties
Accessible surface: 670.236	Positive charged surface: 434.936	Negative charged surface: 229.062	Volume: 352
Hydrophobic surface: 567.115	Hydrophilic surface: 103.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.