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MMsINC code: MMs02318885

Type: Ionized
Formula: C₉H₇ClNO₄-

SMILES:

ClCC(=O)Nc1cc(O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C9H8ClNO4/c10-4-8(13)11-5-1-2-6(9(14)15)7(12)3-5/h1-3,12H,4H2,(H,11,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9318 kcal/mol

Physical Properties
Molecular Weight: 228.611 g/mol	logS: -2.22015	SlogP: -0.067	Reactive groups: 1

Topological Properties
Globularity: 0.0147806	Sterimol/B1: 2.51732	Sterimol/B2: 2.68496	Sterimol/B3: 3.33715
Sterimol/B4: 5.07528	Sterimol/L: 12.8963

Surface and Volume Properties
Accessible surface: 391.896	Positive charged surface: 159.947	Negative charged surface: 231.948	Volume: 181.125
Hydrophobic surface: 164.665	Hydrophilic surface: 227.231

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

MMs02318884
NCID-ZINC01685745