MMsINC Database Search


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

MMsINC code: MMs02328758

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1c(C)c(OC)ccc1C=O

InChI:

InChI=1/C10H12O3/c1-7-9(12-2)5-4-8(6-11)10(7)13-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8789 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.65222	SlogP: 1.82472	Reactive groups: 1

Topological Properties
Globularity: 0.0576402	Sterimol/B1: 1.969	Sterimol/B2: 2.13802	Sterimol/B3: 3.09154
Sterimol/B4: 7.38907	Sterimol/L: 11.3902

Surface and Volume Properties
Accessible surface: 377.457	Positive charged surface: 283.157	Negative charged surface: 94.3	Volume: 180.625
Hydrophobic surface: 309.9	Hydrophilic surface: 67.557

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.