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ALFAAESAR-ZINC00153301

MMsINC code: MMs00019934

Type: Ionized
Formula: C₈H₆ClO₂-

SMILES:

Clc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.389 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.587 g/mol	logS: -2.50949	SlogP: 1.01192	Reactive groups: 0

Topological Properties
Globularity: 0.0184325	Sterimol/B1: 2.3794	Sterimol/B2: 2.37977	Sterimol/B3: 3.58252
Sterimol/B4: 4.83463	Sterimol/L: 10.2241

Surface and Volume Properties
Accessible surface: 333.188	Positive charged surface: 127.431	Negative charged surface: 205.757	Volume: 149.75
Hydrophobic surface: 243.319	Hydrophilic surface: 89.869

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

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Parent related molecule:

MMs00019933
ALFAAESAR-ZINC00153301