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ALFAAESAR-ZINC02146858

MMsINC code: MMs00022599

Type: Ionized
Formula: C₈H₆ClO₃-

SMILES:

Clc1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)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)=38.768 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 185.586 g/mol	logS: -2.3994	SlogP: 0.7121	Reactive groups: 0

Topological Properties
Globularity: 0.0149555	Sterimol/B1: 2.38874	Sterimol/B2: 2.38896	Sterimol/B3: 3.47711
Sterimol/B4: 5.39573	Sterimol/L: 11.6314

Surface and Volume Properties
Accessible surface: 355.321	Positive charged surface: 166.482	Negative charged surface: 188.839	Volume: 155.375
Hydrophobic surface: 261.509	Hydrophilic surface: 93.812

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00022598
ALFAAESAR-ZINC02146858