MMsINC Database Search


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

MMsINC code: MMs03760778

Type: Ionized
Formula: C₂₀H₁₉Cl₂O₄-

SMILES:

Clc1cc(ccc1OC)/C(=C\c1cc(Cl)c(OC)cc1)/CCCC(=O)[O-]

InChI:

InChI=1/C20H20Cl2O4/c1-25-18-8-6-13(11-16(18)21)10-14(4-3-5-20(23)24)15-7-9-19(26-2)17(22)12-15/h6-12H,3-5H2,1-2H3,(H,23,24)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2753 kcal/mol

Physical Properties
Molecular Weight: 394.274 g/mol	logS: -6.37334	SlogP: 4.4714	Reactive groups: 0

Topological Properties
Globularity: 0.116738	Sterimol/B1: 2.54101	Sterimol/B2: 3.58174	Sterimol/B3: 5.08755
Sterimol/B4: 9.95808	Sterimol/L: 17.6056

Surface and Volume Properties
Accessible surface: 657.468	Positive charged surface: 378.423	Negative charged surface: 279.045	Volume: 359.625
Hydrophobic surface: 551.006	Hydrophilic surface: 106.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03760777
PUBCHEM-ZINC06484586