MMsINC Database Search


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

MMsINC code: MMs02858894

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C=O)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3,5-8H,1,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4747 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -3.14931	SlogP: 1.95887	Reactive groups: 0

Topological Properties
Globularity: 0.0713984	Sterimol/B1: 2.23603	Sterimol/B2: 2.97844	Sterimol/B3: 3.00856
Sterimol/B4: 7.4326	Sterimol/L: 12.7046

Surface and Volume Properties
Accessible surface: 413.128	Positive charged surface: 271.405	Negative charged surface: 141.723	Volume: 190.375
Hydrophobic surface: 273.902	Hydrophilic surface: 139.226

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.