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ACROSORGANICS-ZINC00406915

MMsINC code: MMs00007812

Type: Ionized
Formula: C₇H₄ClO₃-

SMILES:

Clc1cc(O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.47023 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.559 g/mol	logS: -1.98707	SlogP: 0.4091	Reactive groups: 0

Topological Properties
Globularity: 1.36201e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0977	Sterimol/B3: 2.79544
Sterimol/B4: 4.91696	Sterimol/L: 10.4609

Surface and Volume Properties
Accessible surface: 311.931	Positive charged surface: 103.982	Negative charged surface: 207.949	Volume: 136
Hydrophobic surface: 197.077	Hydrophilic surface: 114.854

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

MMs00007811
ACROSORGANICS-ZINC00406915