MMsINC Database Search


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

MMsINC code: MMs03926278

Type: Neutral
Formula: C₂₄H₂₂O

SMILES:

O=C/1/C(/CCC\C\1=C/C=C\c1ccccc1)=C/C=C\c1ccccc1

InChI:

InChI=1/C24H22O/c25-24-22(16-7-14-20-10-3-1-4-11-20)18-9-19-23(24)17-8-15-21-12-5-2-6-13-21/h1-8,10-17H,9,18-19H2/b14-7-,15-8-,22-16-,23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.039 kcal/mol

Physical Properties
Molecular Weight: 326.439 g/mol	logS: -7.18185	SlogP: 6.019	Reactive groups: 1

Topological Properties
Globularity: 0.0276514	Sterimol/B1: 2.55312	Sterimol/B2: 2.77568	Sterimol/B3: 3.38826
Sterimol/B4: 8.79154	Sterimol/L: 18.1468

Surface and Volume Properties
Accessible surface: 615.107	Positive charged surface: 355.659	Negative charged surface: 259.448	Volume: 345.5
Hydrophobic surface: 596.799	Hydrophilic surface: 18.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.