MMsINC Database Search


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

MMsINC code: MMs00860053

Type: Neutral
Formula: C₂₁H₁₉ClO₆

SMILES:

Clc1ccccc1OC1=COc2c(ccc(OC(CC)C(OCC)=O)c2)C1=O

InChI:

InChI=1/C21H19ClO6/c1-3-16(21(24)25-4-2)27-13-9-10-14-18(11-13)26-12-19(20(14)23)28-17-8-6-5-7-15(17)22/h5-12,16H,3-4H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.439 kcal/mol

Physical Properties
Molecular Weight: 402.83 g/mol	logS: -6.34956	SlogP: 4.556	Reactive groups: 1

Topological Properties
Globularity: 0.0487326	Sterimol/B1: 2.424	Sterimol/B2: 2.67481	Sterimol/B3: 5.13255
Sterimol/B4: 7.37387	Sterimol/L: 20.2643

Surface and Volume Properties
Accessible surface: 668.788	Positive charged surface: 362.244	Negative charged surface: 306.544	Volume: 359.25
Hydrophobic surface: 553.917	Hydrophilic surface: 114.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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.