MMsINC Database Search


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

MMsINC code: MMs00747283

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NCCOC=C

InChI:

InChI=1/C13H15ClN2O3/c1-2-19-8-7-15-12(17)13(18)16-9-10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8937 kcal/mol

Physical Properties
Molecular Weight: 282.727 g/mol	logS: -2.72171	SlogP: 1.4989	Reactive groups: 1

Topological Properties
Globularity: 0.0419282	Sterimol/B1: 2.2011	Sterimol/B2: 3.28762	Sterimol/B3: 3.54384
Sterimol/B4: 5.83879	Sterimol/L: 18.914

Surface and Volume Properties
Accessible surface: 560.988	Positive charged surface: 310.22	Negative charged surface: 250.768	Volume: 261.375
Hydrophobic surface: 407.938	Hydrophilic surface: 153.05

Pharmacophoric Properties
Hydrogen bond donors: 2	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.