MMsINC Database Search


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

MMsINC code: MMs00004469

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O(C(=O)C)c1ccccc1C(=O)C

InChI:

InChI=1/C10H10O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5667 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -2.05067	SlogP: 1.8145	Reactive groups: 0

Topological Properties
Globularity: 0.0573934	Sterimol/B1: 2.44012	Sterimol/B2: 2.48896	Sterimol/B3: 3.22365
Sterimol/B4: 7.66153	Sterimol/L: 10.7456

Surface and Volume Properties
Accessible surface: 370.357	Positive charged surface: 210.662	Negative charged surface: 159.695	Volume: 173.625
Hydrophobic surface: 307.626	Hydrophilic surface: 62.731

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.