MMsINC Database Search


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

MMsINC code: MMs01744016

Type: Neutral
Formula: C₁₁H₆Cl₂O₄

SMILES:

ClC1=C(Cl)C(=O)c2c(C1=O)c(O)c(cc2O)C

InChI:

InChI=1/C11H6Cl2O4/c1-3-2-4(14)5-6(9(3)15)11(17)8(13)7(12)10(5)16/h2,14-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4469 kcal/mol

Physical Properties
Molecular Weight: 273.071 g/mol	logS: -3.74759	SlogP: 2.69222	Reactive groups: 1

Topological Properties
Globularity: 0.0206859	Sterimol/B1: 2.09987	Sterimol/B2: 2.51122	Sterimol/B3: 4.14019
Sterimol/B4: 5.23054	Sterimol/L: 12.3855

Surface and Volume Properties
Accessible surface: 411.61	Positive charged surface: 180.877	Negative charged surface: 230.732	Volume: 206.5
Hydrophobic surface: 272.076	Hydrophilic surface: 139.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.