MMsINC Database Search


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

MMsINC code: MMs03541415

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

OC(CO)c1ccccc1CO

InChI:

InChI=1/C9H12O3/c10-5-7-3-1-2-4-8(7)9(12)6-11/h1-4,9-12H,5-6H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2607 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -0.72438	SlogP: 0.5665	Reactive groups: 0

Topological Properties
Globularity: 0.118266	Sterimol/B1: 2.38687	Sterimol/B2: 3.44661	Sterimol/B3: 3.57076
Sterimol/B4: 6.06264	Sterimol/L: 10.6588

Surface and Volume Properties
Accessible surface: 360.794	Positive charged surface: 229.237	Negative charged surface: 131.557	Volume: 164
Hydrophobic surface: 211.687	Hydrophilic surface: 149.107

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