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MMsINC code: MMs02828633

Type: Ionized
Formula: C₁₂H₈ClNO₄-2

SMILES:

Clc1n(c2c(cccc2C(=O)[O-])c1C(=O)[O-])CC

InChI:

InChI=1/C12H10ClNO4/c1-2-14-9-6(8(10(14)13)12(17)18)4-3-5-7(9)11(15)16/h3-5H,2H2,1H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3628 kcal/mol

Physical Properties
Molecular Weight: 265.652 g/mol	logS: -3.40125	SlogP: 0.308	Reactive groups: 0

Topological Properties
Globularity: 0.0822917	Sterimol/B1: 2.29022	Sterimol/B2: 3.72143	Sterimol/B3: 5.23685
Sterimol/B4: 5.7132	Sterimol/L: 10.604

Surface and Volume Properties
Accessible surface: 418.268	Positive charged surface: 157.514	Negative charged surface: 255.326	Volume: 218.75
Hydrophobic surface: 245.707	Hydrophilic surface: 172.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02828632
PUBCHEM-ZINC01865908