MMsINC Database Search


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

MMsINC code: MMs03545332

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C(CCOC=O)c1ccccc1)C=O

InChI:

InChI=1/C11H12O4/c12-8-14-7-6-11(15-9-13)10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.377 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.16911	SlogP: 1.5593	Reactive groups: 0

Topological Properties
Globularity: 0.133834	Sterimol/B1: 2.72428	Sterimol/B2: 3.40686	Sterimol/B3: 3.79736
Sterimol/B4: 6.4776	Sterimol/L: 13.7033

Surface and Volume Properties
Accessible surface: 432.34	Positive charged surface: 255.253	Negative charged surface: 177.086	Volume: 199.625
Hydrophobic surface: 278.885	Hydrophilic surface: 153.455

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

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.