MMsINC Database Search


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

MMsINC code: MMs02214623

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C)c1cc(OC)ccc1C(OC)=O

InChI:

InChI=1/C10H12O4/c1-12-7-4-5-8(10(11)14-3)9(6-7)13-2/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4946 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.86737	SlogP: 1.4904	Reactive groups: 0

Topological Properties
Globularity: 0.0231524	Sterimol/B1: 2.37561	Sterimol/B2: 2.37572	Sterimol/B3: 2.49577
Sterimol/B4: 7.12496	Sterimol/L: 12.8961

Surface and Volume Properties
Accessible surface: 411.569	Positive charged surface: 331.49	Negative charged surface: 80.0783	Volume: 186.625
Hydrophobic surface: 360.429	Hydrophilic surface: 51.14

Pharmacophoric Properties
Hydrogen bond donors: 0	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.