MMsINC Database Search


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MMsINC code: MMs02850181

Type: Ionized
Formula: C₁₃H₁₁Cl₂O₄-

SMILES:

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

InChI:

InChI=1/C13H12Cl2O4/c1-2-6-3-7-4-8(19-5-9(16)17)11(14)12(15)10(7)13(6)18/h4,6H,2-3,5H2,1H3,(H,16,17)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6742 kcal/mol

Physical Properties
Molecular Weight: 302.133 g/mol	logS: -4.24782	SlogP: 1.88707	Reactive groups: 0

Topological Properties
Globularity: 0.0502624	Sterimol/B1: 2.82456	Sterimol/B2: 3.22182	Sterimol/B3: 3.6485
Sterimol/B4: 6.12821	Sterimol/L: 14.8881

Surface and Volume Properties
Accessible surface: 490.664	Positive charged surface: 232.047	Negative charged surface: 258.617	Volume: 250.25
Hydrophobic surface: 344.81	Hydrophilic surface: 145.854

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

Parent related molecule:

MMs02850180
PUBCHEM-ZINC02012684