MMsINC Database Search


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

MMsINC code: MMs01727814

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1cc(ccc1C(OC)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9889 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.87858	SlogP: 1.48722	Reactive groups: 0

Topological Properties
Globularity: 0.0204989	Sterimol/B1: 2.33229	Sterimol/B2: 2.50607	Sterimol/B3: 3.39391
Sterimol/B4: 4.66383	Sterimol/L: 11.9413

Surface and Volume Properties
Accessible surface: 369.598	Positive charged surface: 254.105	Negative charged surface: 115.493	Volume: 161.5
Hydrophobic surface: 291.898	Hydrophilic surface: 77.7

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.