MMsINC Database Search


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

MMsINC code: MMs02338331

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)CC(=O)Cc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4538 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.36856	SlogP: 1.75137	Reactive groups: 1

Topological Properties
Globularity: 0.0709768	Sterimol/B1: 2.82519	Sterimol/B2: 3.62621	Sterimol/B3: 3.62736
Sterimol/B4: 3.79142	Sterimol/L: 15.3995

Surface and Volume Properties
Accessible surface: 449.588	Positive charged surface: 295.619	Negative charged surface: 153.969	Volume: 208.125
Hydrophobic surface: 366.797	Hydrophilic surface: 82.791

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.