MMsINC Database Search


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

MMsINC code: MMs02764145

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O(C)c1ccc2c(cccc2)c1\C=C/1\CCc2c(cccc2)C\1=O

InChI:

InChI=1/C22H18O2/c1-24-21-13-12-15-6-2-4-8-18(15)20(21)14-17-11-10-16-7-3-5-9-19(16)22(17)23/h2-9,12-14H,10-11H2,1H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.032 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -6.2806	SlogP: 5.06087	Reactive groups: 1

Topological Properties
Globularity: 0.188574	Sterimol/B1: 1.969	Sterimol/B2: 2.97807	Sterimol/B3: 6.17929
Sterimol/B4: 8.41186	Sterimol/L: 15.0003

Surface and Volume Properties
Accessible surface: 549.143	Positive charged surface: 348.996	Negative charged surface: 192.487	Volume: 314.375
Hydrophobic surface: 535.21	Hydrophilic surface: 13.933

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.