MMsINC Database Search


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

MMsINC code: MMs03133907

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

OCc1ccc2c(cccc2)c1-c1c2c(ccc1CO)cccc2

InChI:

InChI=1/C22H18O2/c23-13-17-11-9-15-5-1-3-7-19(15)21(17)22-18(14-24)12-10-16-6-2-4-8-20(16)22/h1-12,23-24H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8734 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -7.10906	SlogP: 5.1774	Reactive groups: 0

Topological Properties
Globularity: 0.47882	Sterimol/B1: 2.17078	Sterimol/B2: 3.49109	Sterimol/B3: 5.98582
Sterimol/B4: 6.99823	Sterimol/L: 12.8853

Surface and Volume Properties
Accessible surface: 533.254	Positive charged surface: 314.28	Negative charged surface: 210.059	Volume: 314.625
Hydrophobic surface: 427.51	Hydrophilic surface: 105.744

Pharmacophoric Properties
Hydrogen bond donors: 2	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.