MMsINC Database Search


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

MMsINC code: MMs00604026

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccccc1\C=C\C

InChI:

InChI=1/C18H18O3/c1-3-6-15-7-4-5-8-17(15)21-13-14-9-11-16(12-10-14)18(19)20-2/h3-12H,13H2,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8549 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.69853	SlogP: 4.3517	Reactive groups: 0

Topological Properties
Globularity: 0.0497127	Sterimol/B1: 2.13605	Sterimol/B2: 3.5681	Sterimol/B3: 3.82189
Sterimol/B4: 8.98204	Sterimol/L: 16.9962

Surface and Volume Properties
Accessible surface: 577.28	Positive charged surface: 360.956	Negative charged surface: 216.324	Volume: 291.625
Hydrophobic surface: 518.402	Hydrophilic surface: 58.878

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.