MMsINC Database Search


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

MMsINC code: MMs00254916

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

O(C(C(=O)[O-])(C)C)c1cccc(C)c1C

InChI:

InChI=1/C12H16O3/c1-8-6-5-7-10(9(8)2)15-12(3,4)11(13)14/h5-7H,1-4H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8705 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -2.98036	SlogP: 1.21074	Reactive groups: 0

Topological Properties
Globularity: 0.112247	Sterimol/B1: 3.48385	Sterimol/B2: 3.55049	Sterimol/B3: 4.26618
Sterimol/B4: 5.36791	Sterimol/L: 12.0202

Surface and Volume Properties
Accessible surface: 416.493	Positive charged surface: 237.207	Negative charged surface: 179.285	Volume: 211.375
Hydrophobic surface: 319.494	Hydrophilic surface: 96.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00254915
ASINEX-ZINC01459712