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MMsINC code: MMs03245283

Type: Ionized
Formula: C₁₂H₈ClNO₄-2

SMILES:

Clc1cc2[nH]c(C(=O)[O-])c(c2cc1)CCC(=O)[O-]

InChI:

InChI=1/C12H10ClNO4/c13-6-1-2-7-8(3-4-10(15)16)11(12(17)18)14-9(7)5-6/h1-2,5,14H,3-4H2,(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)=24.792 kcal/mol

Physical Properties
Molecular Weight: 265.652 g/mol	logS: -2.96508	SlogP: -0.13273	Reactive groups: 0

Topological Properties
Globularity: 0.0660485	Sterimol/B1: 2.5348	Sterimol/B2: 2.6859	Sterimol/B3: 3.36264
Sterimol/B4: 7.86451	Sterimol/L: 13.2296

Surface and Volume Properties
Accessible surface: 442.228	Positive charged surface: 168.952	Negative charged surface: 268.805	Volume: 217.375
Hydrophobic surface: 239.325	Hydrophilic surface: 202.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03245282
PUBCHEM-ZINC05344571