MMsINC Database Search


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

MMsINC code: MMs00721449

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)NCC(OC)=O

InChI:

InChI=1/C13H15NO4/c1-17-11-6-3-10(4-7-11)5-8-12(15)14-9-13(16)18-2/h3-8H,9H2,1-2H3,(H,14,15)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4519 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.49538	SlogP: 0.9976	Reactive groups: 1

Topological Properties
Globularity: 0.00676474	Sterimol/B1: 1.969	Sterimol/B2: 2.37497	Sterimol/B3: 2.37681
Sterimol/B4: 6.30399	Sterimol/L: 18.4654

Surface and Volume Properties
Accessible surface: 512.115	Positive charged surface: 346.646	Negative charged surface: 165.469	Volume: 241.25
Hydrophobic surface: 398.358	Hydrophilic surface: 113.757

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.