MMsINC Database Search


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

MMsINC code: MMs02845418

Type: Ionized
Formula: C₁₃H₁₁Cl₂O₄-

SMILES:

Clc1c(OCC(=O)[O-])cc2c(C(=O)C(C2)(C)C)c1Cl

InChI:

InChI=1/C13H12Cl2O4/c1-13(2)4-6-3-7(19-5-8(16)17)10(14)11(15)9(6)12(13)18/h3H,4-5H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4956 kcal/mol

Physical Properties
Molecular Weight: 302.133 g/mol	logS: -3.93437	SlogP: 1.88707	Reactive groups: 0

Topological Properties
Globularity: 0.0826554	Sterimol/B1: 2.37595	Sterimol/B2: 2.725	Sterimol/B3: 4.92496
Sterimol/B4: 6.4972	Sterimol/L: 13.6801

Surface and Volume Properties
Accessible surface: 490.521	Positive charged surface: 226.223	Negative charged surface: 264.299	Volume: 249.125
Hydrophobic surface: 334.991	Hydrophilic surface: 155.53

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:

MMs02845417
PUBCHEM-ZINC02004729