MMsINC Database Search


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

MMsINC code: MMs00275615

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O(CC)c1cc(ccc1OCC#C)C=O

InChI:

InChI=1/C12H12O3/c1-3-7-15-11-6-5-10(9-13)8-12(11)14-4-2/h1,5-6,8-9H,4,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.655 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.73761	SlogP: 1.90981	Reactive groups: 1

Topological Properties
Globularity: 0.0252205	Sterimol/B1: 1.969	Sterimol/B2: 2.37682	Sterimol/B3: 2.3781
Sterimol/B4: 9.38159	Sterimol/L: 12.6473

Surface and Volume Properties
Accessible surface: 448.043	Positive charged surface: 258.784	Negative charged surface: 189.259	Volume: 207.25
Hydrophobic surface: 321.001	Hydrophilic surface: 127.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.