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ALFAAESAR-ZINC01713271

MMsINC code: MMs00022045

Type: Ionized
Formula: C₈H₆ClO₂-

SMILES:

ClCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8574 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.587 g/mol	logS: -2.35357	SlogP: 1.0553	Reactive groups: 1

Topological Properties
Globularity: 0.0365109	Sterimol/B1: 2.12599	Sterimol/B2: 2.43667	Sterimol/B3: 3.62294
Sterimol/B4: 4.84938	Sterimol/L: 10.945

Surface and Volume Properties
Accessible surface: 335.431	Positive charged surface: 131.561	Negative charged surface: 203.869	Volume: 147.75
Hydrophobic surface: 169.464	Hydrophilic surface: 165.967

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:

MMs00022044
ALFAAESAR-ZINC01713271