MMsINC Database Search


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

MMsINC code: MMs00044827

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

O(C)c1cc(O)c(OC)cc1C

InChI:

InChI=1/C9H12O3/c1-6-4-9(12-3)7(10)5-8(6)11-2/h4-5,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5413 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -1.28416	SlogP: 1.71782	Reactive groups: 0

Topological Properties
Globularity: 0.0361205	Sterimol/B1: 1.99964	Sterimol/B2: 2.26917	Sterimol/B3: 2.52
Sterimol/B4: 7.29067	Sterimol/L: 12.1814

Surface and Volume Properties
Accessible surface: 371.602	Positive charged surface: 293.363	Negative charged surface: 78.2393	Volume: 167.25
Hydrophobic surface: 310.404	Hydrophilic surface: 61.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.