MMsINC Database Search


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

MMsINC code: MMs02392793

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

O(Cc1ccccc1C(O)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C22H22O2/c1-2-24-17-18-11-9-10-16-21(18)22(23,19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-16,23H,2,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.597 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -5.13511	SlogP: 5.0852	Reactive groups: 0

Topological Properties
Globularity: 0.210917	Sterimol/B1: 3.61593	Sterimol/B2: 5.36755	Sterimol/B3: 5.37909
Sterimol/B4: 6.33663	Sterimol/L: 15.6357

Surface and Volume Properties
Accessible surface: 572.853	Positive charged surface: 356.138	Negative charged surface: 216.715	Volume: 332.625
Hydrophobic surface: 525.693	Hydrophilic surface: 47.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.