MMsINC Database Search


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

MMsINC code: MMs02318712

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C(=O)CC)c1cc(O)ccc1

InChI:

InChI=1/C9H10O3/c1-2-9(11)12-8-5-3-4-7(10)6-8/h3-6,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0248 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.57822	SlogP: 1.7076	Reactive groups: 0

Topological Properties
Globularity: 0.0608391	Sterimol/B1: 2.4168	Sterimol/B2: 3.53911	Sterimol/B3: 3.58162
Sterimol/B4: 4.32039	Sterimol/L: 12.2353

Surface and Volume Properties
Accessible surface: 377.227	Positive charged surface: 235.849	Negative charged surface: 141.378	Volume: 161.125
Hydrophobic surface: 269.461	Hydrophilic surface: 107.766

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.