MMsINC Database Search


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

MMsINC code: MMs02550320

Type: Neutral
Formula: C₂₂H₂₂O

SMILES:

OC(c1cc(ccc1)C)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H22O/c1-16-7-11-19(12-8-16)22(23,20-13-9-17(2)10-14-20)21-6-4-5-18(3)15-21/h4-15,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.126 kcal/mol

Physical Properties
Molecular Weight: 302.417 g/mol	logS: -6.11346	SlogP: 5.20756	Reactive groups: 0

Topological Properties
Globularity: 0.244587	Sterimol/B1: 3.95765	Sterimol/B2: 4.59743	Sterimol/B3: 5.62118
Sterimol/B4: 7.51656	Sterimol/L: 13.504

Surface and Volume Properties
Accessible surface: 572.34	Positive charged surface: 340.756	Negative charged surface: 231.584	Volume: 324.375
Hydrophobic surface: 551.977	Hydrophilic surface: 20.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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.