MMsINC Database Search


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

MMsINC code: MMs00612164

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)c1cc(C(OC)=O)c(nc1C)C)C

InChI:

InChI=1/C11H13NO4/c1-6-8(10(13)15-3)5-9(7(2)12-6)11(14)16-4/h5H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6244 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.51698	SlogP: 1.27164	Reactive groups: 0

Topological Properties
Globularity: 0.0259368	Sterimol/B1: 2.4819	Sterimol/B2: 2.51097	Sterimol/B3: 2.581
Sterimol/B4: 7.42217	Sterimol/L: 11.8678

Surface and Volume Properties
Accessible surface: 444.924	Positive charged surface: 342.554	Negative charged surface: 102.37	Volume: 208.875
Hydrophobic surface: 378.03	Hydrophilic surface: 66.894

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.