MMsINC Database Search


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

MMsINC code: MMs02330804

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

Oc1c(cccc1C(O)=O)C(CC)(C)C

InChI:

InChI=1/C12H16O3/c1-4-12(2,3)9-7-5-6-8(10(9)13)11(14)15/h5-7,13H,4H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5156 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -3.21368	SlogP: 2.778	Reactive groups: 0

Topological Properties
Globularity: 0.101923	Sterimol/B1: 3.57777	Sterimol/B2: 3.66724	Sterimol/B3: 4.09234
Sterimol/B4: 4.50517	Sterimol/L: 12.9063

Surface and Volume Properties
Accessible surface: 405.47	Positive charged surface: 254.691	Negative charged surface: 150.779	Volume: 208.375
Hydrophobic surface: 240.444	Hydrophilic surface: 165.026

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02330805
NCID-ZINC01701225