MMsINC Database Search


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

MMsINC code: MMs02242758

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1ccccc1C(OCCCC)=O

InChI:

InChI=1/C12H16O3/c1-3-4-9-15-12(13)10-7-5-6-8-11(10)14-2/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9058 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.86119	SlogP: 2.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0177231	Sterimol/B1: 2.37742	Sterimol/B2: 2.38266	Sterimol/B3: 4.82667
Sterimol/B4: 5.02483	Sterimol/L: 14.6011

Surface and Volume Properties
Accessible surface: 461.806	Positive charged surface: 338.714	Negative charged surface: 123.093	Volume: 213.625
Hydrophobic surface: 401.826	Hydrophilic surface: 59.98

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.