MMsINC Database Search


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

MMsINC code: MMs01428319

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₆

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H19ClN2O6/c1-25-14-8-12(9-15(26-2)19(14)27-3)4-7-18(24)28-11-17(23)22-16-6-5-13(20)10-21-16/h4-10H,11H2,1-3H3,(H,21,22,23)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.094 kcal/mol

Physical Properties
Molecular Weight: 406.822 g/mol	logS: -4.20741	SlogP: 2.9559	Reactive groups: 0

Topological Properties
Globularity: 0.00784516	Sterimol/B1: 1.969	Sterimol/B2: 2.47045	Sterimol/B3: 3.09468
Sterimol/B4: 8.76921	Sterimol/L: 21.7092

Surface and Volume Properties
Accessible surface: 711.981	Positive charged surface: 478.812	Negative charged surface: 233.169	Volume: 361.625
Hydrophobic surface: 582.258	Hydrophilic surface: 129.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.