MMsINC Database Search


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

MMsINC code: MMs02853750

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(OCC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H13NO4/c1-3-15-11(14)16-10-6-4-9(5-7-10)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8927 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.34452	SlogP: 2.1803	Reactive groups: 0

Topological Properties
Globularity: 0.0256848	Sterimol/B1: 2.86829	Sterimol/B2: 2.9598	Sterimol/B3: 3.05762
Sterimol/B4: 4.18468	Sterimol/L: 16.4481

Surface and Volume Properties
Accessible surface: 461.786	Positive charged surface: 289.351	Negative charged surface: 172.435	Volume: 209.25
Hydrophobic surface: 331.359	Hydrophilic surface: 130.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.