MMsINC Database Search


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

MMsINC code: MMs01616255

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1c(OC)cccc1OC)=O)C

InChI:

InChI=1/C17H16Cl2O5/c1-10(23-13-8-7-11(18)9-12(13)19)17(20)24-16-14(21-2)5-4-6-15(16)22-3/h4-10H,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.106 kcal/mol

Physical Properties
Molecular Weight: 371.216 g/mol	logS: -5.47231	SlogP: 4.3835	Reactive groups: 0

Topological Properties
Globularity: 0.0764227	Sterimol/B1: 2.50056	Sterimol/B2: 3.82336	Sterimol/B3: 6.27295
Sterimol/B4: 7.88608	Sterimol/L: 17.2357

Surface and Volume Properties
Accessible surface: 610.265	Positive charged surface: 344.291	Negative charged surface: 265.974	Volume: 319.75
Hydrophobic surface: 556.563	Hydrophilic surface: 53.702

Pharmacophoric Properties
Hydrogen bond donors: 0	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.