MMsINC Database Search


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

MMsINC code: MMs00015676

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O1CCC(O)c2c1cccc2

InChI:

InChI=1/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3061 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.55689	SlogP: 1.598	Reactive groups: 0

Topological Properties
Globularity: 0.0712498	Sterimol/B1: 2.77005	Sterimol/B2: 3.00984	Sterimol/B3: 3.56563
Sterimol/B4: 4.72618	Sterimol/L: 9.90118

Surface and Volume Properties
Accessible surface: 329.929	Positive charged surface: 214.572	Negative charged surface: 115.357	Volume: 147.875
Hydrophobic surface: 277.733	Hydrophilic surface: 52.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.