MMsINC Database Search


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

MMsINC code: MMs00007801

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1ccccc1C(OC(C)C)=O

InChI:

InChI=1/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7702 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -2.05908	SlogP: 1.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0758274	Sterimol/B1: 2.0778	Sterimol/B2: 3.65939	Sterimol/B3: 4.55804
Sterimol/B4: 4.69015	Sterimol/L: 12.2897

Surface and Volume Properties
Accessible surface: 397.36	Positive charged surface: 248.577	Negative charged surface: 148.783	Volume: 179.5
Hydrophobic surface: 288.098	Hydrophilic surface: 109.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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.