MMsINC Database Search


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

MMsINC code: MMs00442296

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1ccc(cc1C=O)COC

InChI:

InChI=1/C10H12O3/c1-12-7-8-3-4-10(13-2)9(5-8)6-11/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8432 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.55757	SlogP: 1.9205	Reactive groups: 1

Topological Properties
Globularity: 0.0405824	Sterimol/B1: 2.49012	Sterimol/B2: 3.25911	Sterimol/B3: 3.3215
Sterimol/B4: 5.67802	Sterimol/L: 12.8872

Surface and Volume Properties
Accessible surface: 395.978	Positive charged surface: 306.835	Negative charged surface: 89.1425	Volume: 179.75
Hydrophobic surface: 314.525	Hydrophilic surface: 81.453

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.