MMsINC Database Search


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

MMsINC code: MMs02450465

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

OC(\C=C/c1ccccc1)C(O)\C=C/c1ccccc1

InChI:

InChI=1/C18H18O2/c19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16/h1-14,17-20H/b13-11-,14-12-/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.649 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -3.7329	SlogP: 3.135	Reactive groups: 0

Topological Properties
Globularity: 0.242209	Sterimol/B1: 2.97677	Sterimol/B2: 3.45023	Sterimol/B3: 5.28071
Sterimol/B4: 6.82133	Sterimol/L: 12.092

Surface and Volume Properties
Accessible surface: 526.389	Positive charged surface: 297.729	Negative charged surface: 228.661	Volume: 276.375
Hydrophobic surface: 451.229	Hydrophilic surface: 75.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.