MMsINC Database Search


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

MMsINC code: MMs01462592

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)NCC1OCCC1)=O

InChI:

InChI=1/C13H15ClN2O4/c14-11-4-3-9(6-15-11)13(18)20-8-12(17)16-7-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3009 kcal/mol

Physical Properties
Molecular Weight: 298.726 g/mol	logS: -2.42161	SlogP: 1.187	Reactive groups: 0

Topological Properties
Globularity: 0.0179764	Sterimol/B1: 2.82056	Sterimol/B2: 2.8982	Sterimol/B3: 3.25484
Sterimol/B4: 4.88504	Sterimol/L: 19.1651

Surface and Volume Properties
Accessible surface: 545.051	Positive charged surface: 346.309	Negative charged surface: 198.742	Volume: 264.5
Hydrophobic surface: 422.553	Hydrophilic surface: 122.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.