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MMsINC code: MMs03537314

Type: Ionized
Formula: C₁₂H₅Cl₂NO₅-2

SMILES:

Clc1c2c(nc(cc2OCC(=O)[O-])C(=O)[O-])cc(Cl)c1

InChI:

InChI=1/C12H7Cl2NO5/c13-5-1-6(14)11-7(2-5)15-8(12(18)19)3-9(11)20-4-10(16)17/h1-3H,4H2,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5413 kcal/mol

Physical Properties
Molecular Weight: 314.08 g/mol	logS: -4.13144	SlogP: 0.0338	Reactive groups: 0

Topological Properties
Globularity: 0.024306	Sterimol/B1: 2.95149	Sterimol/B2: 2.95283	Sterimol/B3: 5.36553
Sterimol/B4: 6.27213	Sterimol/L: 13.2148

Surface and Volume Properties
Accessible surface: 469.902	Positive charged surface: 151.169	Negative charged surface: 313.726	Volume: 236.5
Hydrophobic surface: 268.758	Hydrophilic surface: 201.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03537313
PUBCHEM-ZINC06091319