MMsINC Database Search


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

MMsINC code: MMs02282883

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

O(CCO)c1ccc(OC)cc1

InChI:

InChI=1/C9H12O3/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5,10H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7056 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -1.2831	SlogP: 1.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0281642	Sterimol/B1: 2.31369	Sterimol/B2: 2.65665	Sterimol/B3: 2.66373
Sterimol/B4: 4.96606	Sterimol/L: 13.5485

Surface and Volume Properties
Accessible surface: 385.934	Positive charged surface: 285.152	Negative charged surface: 100.782	Volume: 167.375
Hydrophobic surface: 316.77	Hydrophilic surface: 69.164

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.