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APOLLO-ZINC01764338

MMsINC code: MMs00050022

Type: Ionized
Formula: C₉H₈BrO₂-

SMILES:

Brc1ccccc1CCC(=O)[O-]

InChI:

InChI=1/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4055 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 228.065 g/mol	logS: -2.64851	SlogP: 1.13157	Reactive groups: 0

Topological Properties
Globularity: 0.0908249	Sterimol/B1: 2.44413	Sterimol/B2: 2.92735	Sterimol/B3: 3.0642
Sterimol/B4: 6.34709	Sterimol/L: 11.644

Surface and Volume Properties
Accessible surface: 371.655	Positive charged surface: 149.02	Negative charged surface: 222.634	Volume: 177.375
Hydrophobic surface: 274.211	Hydrophilic surface: 97.444

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

search links for this molecule:

Parent related molecule:

MMs00050021
APOLLO-ZINC01764338