MMsINC Database Search


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

MMsINC code: MMs01415982

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(OC)cc2OC)c(OC)cc1

InChI:

InChI=1/C18H18ClNO6/c1-23-12-5-6-13(16(9-12)25-3)18(22)26-10-17(21)20-14-8-11(19)4-7-15(14)24-2/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.02 kcal/mol

Physical Properties
Molecular Weight: 379.796 g/mol	logS: -4.64847	SlogP: 3.1613	Reactive groups: 0

Topological Properties
Globularity: 0.019737	Sterimol/B1: 2.815	Sterimol/B2: 3.27026	Sterimol/B3: 3.89297
Sterimol/B4: 8.64507	Sterimol/L: 18.1229

Surface and Volume Properties
Accessible surface: 652.851	Positive charged surface: 446.061	Negative charged surface: 206.79	Volume: 336.625
Hydrophobic surface: 556.67	Hydrophilic surface: 96.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.