MMsINC Database Search


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

MMsINC code: MMs01181354

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1c2OCOc2ccc1)CC(C)C

InChI:

InChI=1/C21H23NO4/c1-14(2)11-22(12-17-4-3-5-19-20(17)26-13-25-19)21(23)16-6-7-18-15(10-16)8-9-24-18/h3-7,10,14H,8-9,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.112 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.11302	SlogP: 3.91497	Reactive groups: 0

Topological Properties
Globularity: 0.133846	Sterimol/B1: 2.55868	Sterimol/B2: 2.91188	Sterimol/B3: 5.16445
Sterimol/B4: 9.60389	Sterimol/L: 14.4586

Surface and Volume Properties
Accessible surface: 582.046	Positive charged surface: 390.16	Negative charged surface: 191.886	Volume: 341
Hydrophobic surface: 466.435	Hydrophilic surface: 115.611

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.