MMsINC Database Search


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

MMsINC code: MMs02312764

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

O(Cc1ccccc1)C(OCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H22O2/c1-4-10-19(11-5-1)16-22(23-17-20-12-6-2-7-13-20)24-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2356 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -5.12172	SlogP: 5.52157	Reactive groups: 0

Topological Properties
Globularity: 0.251368	Sterimol/B1: 2.097	Sterimol/B2: 2.55927	Sterimol/B3: 5.99968
Sterimol/B4: 8.63078	Sterimol/L: 15.1542

Surface and Volume Properties
Accessible surface: 617.385	Positive charged surface: 360.618	Negative charged surface: 256.768	Volume: 336.625
Hydrophobic surface: 608.116	Hydrophilic surface: 9.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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.