MMsINC Database Search


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

MMsINC code: MMs00010647

Type: Neutral
Formula: C₈H₈O₂

SMILES:

O(C)c1cc(ccc1)C=O

InChI:

InChI=1/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1097 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.44137	SlogP: 1.5077	Reactive groups: 1

Topological Properties
Globularity: 0.0159313	Sterimol/B1: 2.37444	Sterimol/B2: 2.37565	Sterimol/B3: 3.11563
Sterimol/B4: 4.78209	Sterimol/L: 11.1544

Surface and Volume Properties
Accessible surface: 317.695	Positive charged surface: 209.004	Negative charged surface: 108.691	Volume: 136.625
Hydrophobic surface: 246.217	Hydrophilic surface: 71.478

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.