MMsINC Database Search


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

MMsINC code: MMs02489601

Type: Neutral
Formula: C₂₂H₁₈O

SMILES:

O=C(\C(=C\c1ccc(cc1)C)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O/c1-17-12-14-18(15-13-17)16-21(19-8-4-2-5-9-19)22(23)20-10-6-3-7-11-20/h2-16H,1H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.458 kcal/mol

Physical Properties
Molecular Weight: 298.385 g/mol	logS: -6.21492	SlogP: 5.41852	Reactive groups: 1

Topological Properties
Globularity: 0.0820124	Sterimol/B1: 3.06394	Sterimol/B2: 3.92851	Sterimol/B3: 5.02723
Sterimol/B4: 5.38632	Sterimol/L: 15.7871

Surface and Volume Properties
Accessible surface: 541.579	Positive charged surface: 315.815	Negative charged surface: 225.764	Volume: 312.625
Hydrophobic surface: 507.431	Hydrophilic surface: 34.148

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.