MMsINC Database Search


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

MMsINC code: MMs02283343

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)CCc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C12H14O3/c1-9(13)11-6-3-10(4-7-11)5-8-12(14)15-2/h3-4,6-7H,5,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4928 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.02227	SlogP: 1.99477	Reactive groups: 1

Topological Properties
Globularity: 0.0406532	Sterimol/B1: 2.51181	Sterimol/B2: 2.55853	Sterimol/B3: 3.48359
Sterimol/B4: 4.79957	Sterimol/L: 15.4038

Surface and Volume Properties
Accessible surface: 441.073	Positive charged surface: 287.237	Negative charged surface: 153.837	Volume: 206.625
Hydrophobic surface: 357.649	Hydrophilic surface: 83.424

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.