MMsINC Database Search


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

MMsINC code: MMs01344249

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(C(=O)CCc1ccccc1)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C19H20O3/c1-2-15-8-11-17(12-9-15)18(20)14-22-19(21)13-10-16-6-4-3-5-7-16/h3-9,11-12H,2,10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7304 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.79839	SlogP: 3.60764	Reactive groups: 1

Topological Properties
Globularity: 0.0296453	Sterimol/B1: 2.70529	Sterimol/B2: 2.91638	Sterimol/B3: 4.48235
Sterimol/B4: 4.84621	Sterimol/L: 20.9683

Surface and Volume Properties
Accessible surface: 596.779	Positive charged surface: 356.758	Negative charged surface: 240.021	Volume: 303.875
Hydrophobic surface: 497.47	Hydrophilic surface: 99.309

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.