MMsINC Database Search


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

MMsINC code: MMs02833698

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C22H25NO5/c1-5-27-22(25)17-8-6-7-9-18(17)23-21(24)13-11-16-10-12-19(28-15(2)3)20(14-16)26-4/h6-15H,5H2,1-4H3,(H,23,24)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.386 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.32481	SlogP: 4.311	Reactive groups: 0

Topological Properties
Globularity: 0.0380475	Sterimol/B1: 2.53186	Sterimol/B2: 2.74235	Sterimol/B3: 4.95028
Sterimol/B4: 9.36856	Sterimol/L: 18.9581

Surface and Volume Properties
Accessible surface: 719.004	Positive charged surface: 478.89	Negative charged surface: 240.115	Volume: 378.625
Hydrophobic surface: 576.554	Hydrophilic surface: 142.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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.