MMsINC Database Search


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

MMsINC code: MMs02657598

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1cc(O)ccc1C(=O)CC(C)C

InChI:

InChI=1/C11H14O3/c1-7(2)5-10(13)9-4-3-8(12)6-11(9)14/h3-4,6-7,12,14H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5501 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.20546	SlogP: 2.3266	Reactive groups: 0

Topological Properties
Globularity: 0.0552888	Sterimol/B1: 2.36905	Sterimol/B2: 3.32369	Sterimol/B3: 3.72857
Sterimol/B4: 4.96455	Sterimol/L: 13.1619

Surface and Volume Properties
Accessible surface: 407.672	Positive charged surface: 269.661	Negative charged surface: 138.011	Volume: 193.125
Hydrophobic surface: 255.485	Hydrophilic surface: 152.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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.