MMsINC Database Search


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

MMsINC code: MMs02299322

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

Oc1c(C(=O)C)c(cc(C)c1C(OC)=O)C

InChI:

InChI=1/C12H14O4/c1-6-5-7(2)10(12(15)16-4)11(14)9(6)8(3)13/h5,14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5719 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.66477	SlogP: 1.99824	Reactive groups: 0

Topological Properties
Globularity: 0.0799648	Sterimol/B1: 3.10191	Sterimol/B2: 3.17888	Sterimol/B3: 3.32184
Sterimol/B4: 5.90595	Sterimol/L: 12.1756

Surface and Volume Properties
Accessible surface: 440.424	Positive charged surface: 277.941	Negative charged surface: 162.483	Volume: 211.75
Hydrophobic surface: 339.156	Hydrophilic surface: 101.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.