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ACROSORGANICS-ZINC00156261

MMsINC code: MMs00005386

Type: Neutral
Formula: C₈H₇BrO₂

SMILES:

Brc1cc(ccc1)CC(O)=O

InChI:

InChI=1/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5205 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 215.046 g/mol	logS: -2.50614	SlogP: 2.07617	Reactive groups: 0

Topological Properties
Globularity: 0.106116	Sterimol/B1: 2.43935	Sterimol/B2: 3.01418	Sterimol/B3: 3.16036
Sterimol/B4: 6.15733	Sterimol/L: 10.6552

Surface and Volume Properties
Accessible surface: 359.503	Positive charged surface: 160.465	Negative charged surface: 199.038	Volume: 163
Hydrophobic surface: 264.339	Hydrophilic surface: 95.164

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

MMs00005387
ACROSORGANICS-ZINC00156261