MMsINC Database Search


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

MMsINC code: MMs01467851

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1CCN(CC1)C(=O)COC(=O)\C(=C\c1ccccc1OC)\c1ccccc1

InChI:

InChI=1/C22H23NO5/c1-26-20-10-6-5-9-18(20)15-19(17-7-3-2-4-8-17)22(25)28-16-21(24)23-11-13-27-14-12-23/h2-10,15H,11-14,16H2,1H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.564 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.45836	SlogP: 2.6378	Reactive groups: 0

Topological Properties
Globularity: 0.0506559	Sterimol/B1: 2.44122	Sterimol/B2: 3.10777	Sterimol/B3: 4.41447
Sterimol/B4: 9.28242	Sterimol/L: 17.935

Surface and Volume Properties
Accessible surface: 658.444	Positive charged surface: 482.101	Negative charged surface: 176.344	Volume: 369.25
Hydrophobic surface: 576.83	Hydrophilic surface: 81.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.