MMsINC Database Search


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

MMsINC code: MMs02252713

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(C)C)C(=O)CC(O)c1ccccc1

InChI:

InChI=1/C12H16O3/c1-9(2)15-12(14)8-11(13)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3716 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.10041	SlogP: 2.1572	Reactive groups: 1

Topological Properties
Globularity: 0.0548114	Sterimol/B1: 2.33098	Sterimol/B2: 3.21203	Sterimol/B3: 3.21636
Sterimol/B4: 4.90613	Sterimol/L: 14.6576

Surface and Volume Properties
Accessible surface: 453.497	Positive charged surface: 278.281	Negative charged surface: 175.217	Volume: 215.5
Hydrophobic surface: 344.233	Hydrophilic surface: 109.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.