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MMsINC code: MMs03537313

Type: Neutral
Formula: C₁₂H₇Cl₂NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0705 kcal/mol

Physical Properties
Molecular Weight: 316.096 g/mol	logS: -3.61054	SlogP: 2.7032	Reactive groups: 0

Topological Properties
Globularity: 0.00749615	Sterimol/B1: 2.37286	Sterimol/B2: 2.37723	Sterimol/B3: 4.64635
Sterimol/B4: 7.1041	Sterimol/L: 14.0807

Surface and Volume Properties
Accessible surface: 474.911	Positive charged surface: 211.076	Negative charged surface: 258.299	Volume: 241.25
Hydrophobic surface: 256.93	Hydrophilic surface: 217.981

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules

MMs03537314
PUBCHEM-ZINC06091319