MMsINC Database Search


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

MMsINC code: MMs01417691

Type: Neutral
Formula: C₉H₉ClN₂O₃

SMILES:

Clc1ncccc1C(OC(C(=O)N)C)=O

InChI:

InChI=1/C9H9ClN2O3/c1-5(8(11)13)15-9(14)6-3-2-4-12-7(6)10/h2-5H,1H3,(H2,11,13)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8248 kcal/mol

Physical Properties
Molecular Weight: 228.635 g/mol	logS: -2.15979	SlogP: 0.7656	Reactive groups: 0

Topological Properties
Globularity: 0.0660395	Sterimol/B1: 2.24598	Sterimol/B2: 4.15283	Sterimol/B3: 4.21936
Sterimol/B4: 4.58296	Sterimol/L: 13.0685

Surface and Volume Properties
Accessible surface: 418.644	Positive charged surface: 233.366	Negative charged surface: 185.278	Volume: 193
Hydrophobic surface: 246.676	Hydrophilic surface: 171.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.