MMsINC Database Search


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

MMsINC code: MMs00837050

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

o1c(ccc1CO)-c1ccc(OC)cc1

InChI:

InChI=1/C12H12O3/c1-14-10-4-2-9(3-5-10)12-7-6-11(8-13)15-12/h2-7,13H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6095 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.35303	SlogP: 2.7139	Reactive groups: 0

Topological Properties
Globularity: 0.0152625	Sterimol/B1: 2.36307	Sterimol/B2: 2.78047	Sterimol/B3: 3.88589
Sterimol/B4: 4.29607	Sterimol/L: 15.0972

Surface and Volume Properties
Accessible surface: 430.941	Positive charged surface: 282.684	Negative charged surface: 148.257	Volume: 201.875
Hydrophobic surface: 347.639	Hydrophilic surface: 83.302

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.