MMsINC Database Search


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

MMsINC code: MMs00007249

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

Oc1ccccc1C(=O)CC

InChI:

InChI=1/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5806 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.53697	SlogP: 1.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0283712	Sterimol/B1: 2.41186	Sterimol/B2: 2.44442	Sterimol/B3: 4.11077
Sterimol/B4: 4.16608	Sterimol/L: 11.3282

Surface and Volume Properties
Accessible surface: 342.057	Positive charged surface: 213.444	Negative charged surface: 128.613	Volume: 152.5
Hydrophobic surface: 250.828	Hydrophilic surface: 91.229

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.