MMsINC Database Search


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

MMsINC code: MMs02715047

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O(C(=O)c1c(-c2c3c(ccc2)cccc3)c(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C23H23NO4/c1-5-27-22(25)19-14(3)24-15(4)20(23(26)28-6-2)21(19)18-13-9-11-16-10-7-8-12-17(16)18/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2267 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -6.47566	SlogP: 4.87204	Reactive groups: 0

Topological Properties
Globularity: 0.216907	Sterimol/B1: 4.64416	Sterimol/B2: 4.97769	Sterimol/B3: 6.3644
Sterimol/B4: 6.54805	Sterimol/L: 15.596

Surface and Volume Properties
Accessible surface: 639.184	Positive charged surface: 413.841	Negative charged surface: 222.296	Volume: 373.625
Hydrophobic surface: 542.221	Hydrophilic surface: 96.963

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.