MMsINC Database Search


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

MMsINC code: MMs03363449

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCCCCC2)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C22H23NO3/c24-20-11-10-17-21(25)19(16-8-4-3-5-9-16)15-26-22(17)18(20)14-23-12-6-1-2-7-13-23/h3-5,8-11,15,25H,1-2,6-7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.3 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.74078	SlogP: 4.1388	Reactive groups: 1

Topological Properties
Globularity: 0.083944	Sterimol/B1: 3.15149	Sterimol/B2: 3.62533	Sterimol/B3: 4.03996
Sterimol/B4: 7.48325	Sterimol/L: 16.7654

Surface and Volume Properties
Accessible surface: 594.235	Positive charged surface: 382.231	Negative charged surface: 208.124	Volume: 343.75
Hydrophobic surface: 526.966	Hydrophilic surface: 67.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03363450
PUBCHEM-ZINC05731523