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APOLLO-ZINC01764338

MMsINC code: MMs00050021

Type: Neutral
Formula: C₉H₉BrO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9046 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 229.073 g/mol	logS: -2.38806	SlogP: 2.46627	Reactive groups: 0

Topological Properties
Globularity: 0.0766373	Sterimol/B1: 2.48457	Sterimol/B2: 2.66563	Sterimol/B3: 3.07969
Sterimol/B4: 6.11846	Sterimol/L: 12.1523

Surface and Volume Properties
Accessible surface: 376.097	Positive charged surface: 170.807	Negative charged surface: 205.29	Volume: 178.375
Hydrophobic surface: 280.107	Hydrophilic surface: 95.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00050022
APOLLO-ZINC01764338