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MMsINC code: MMs02354894

Type: Ionized
Formula: C₁₀H₇ClO₅-2

SMILES:

Clc1cc(CC(=O)[O-])c(OCC(=O)[O-])cc1

InChI:

InChI=1/C10H9ClO5/c11-7-1-2-8(16-5-10(14)15)6(3-7)4-9(12)13/h1-3H,4-5H2,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0913 kcal/mol

Physical Properties
Molecular Weight: 242.614 g/mol	logS: -2.71716	SlogP: -1.23893	Reactive groups: 0

Topological Properties
Globularity: 0.0684092	Sterimol/B1: 2.56746	Sterimol/B2: 3.12781	Sterimol/B3: 3.30152
Sterimol/B4: 7.01622	Sterimol/L: 11.6982

Surface and Volume Properties
Accessible surface: 424.804	Positive charged surface: 156.943	Negative charged surface: 267.861	Volume: 196.375
Hydrophobic surface: 239.248	Hydrophilic surface: 185.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02354893
NCID-ZINC01732146