MMsINC Database Search


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

MMsINC code: MMs03704056

Type: Neutral
Formula: C₂₈H₂₃NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)COc1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C28H23NO3/c30-27(20-32-22-11-2-1-3-12-22)25-19-29(26-15-7-6-14-24(25)26)17-18-31-28-16-8-10-21-9-4-5-13-23(21)28/h1-16,19H,17-18,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.308 kcal/mol

Physical Properties
Molecular Weight: 421.496 g/mol	logS: -7.44102	SlogP: 6.4016	Reactive groups: 0

Topological Properties
Globularity: 0.0621426	Sterimol/B1: 2.44397	Sterimol/B2: 4.33894	Sterimol/B3: 5.13205
Sterimol/B4: 11.5237	Sterimol/L: 20.6917

Surface and Volume Properties
Accessible surface: 745.179	Positive charged surface: 405.418	Negative charged surface: 324.423	Volume: 416.875
Hydrophobic surface: 693.58	Hydrophilic surface: 51.599

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.