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MMsINC code: MMs02625933

Type: Ionized
Formula: C₁₁H₆ClNO₄-2

SMILES:

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

InChI:

InChI=1/C11H8ClNO4/c12-5-1-2-6-7(4-9(14)15)10(11(16)17)13-8(6)3-5/h1-3,13H,4H2,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1962 kcal/mol

Physical Properties
Molecular Weight: 251.625 g/mol	logS: -3.08316	SlogP: -0.52283	Reactive groups: 0

Topological Properties
Globularity: 0.0423705	Sterimol/B1: 2.58586	Sterimol/B2: 3.60872	Sterimol/B3: 4.04196
Sterimol/B4: 6.30325	Sterimol/L: 12.3289

Surface and Volume Properties
Accessible surface: 409.29	Positive charged surface: 137.892	Negative charged surface: 266.525	Volume: 200.125
Hydrophobic surface: 218.435	Hydrophilic surface: 190.855

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

search links for this molecule:

Parent related molecule:

MMs02625932
PUBCHEM-ZINC00004745