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ACROSORGANICS-ZINC00404749

MMsINC code: MMs00007767

Type: Neutral
Formula: C₇H₅BrO₂

SMILES:

Brc1cc(ccc1)C(O)=O

InChI:

InChI=1/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2154 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 201.019 g/mol	logS: -2.44467	SlogP: 2.1473	Reactive groups: 0

Topological Properties
Globularity: 2.29007e-07	Sterimol/B1: 2.16468	Sterimol/B2: 2.16732	Sterimol/B3: 2.54522
Sterimol/B4: 6.2516	Sterimol/L: 9.81372

Surface and Volume Properties
Accessible surface: 326.479	Positive charged surface: 123.905	Negative charged surface: 202.574	Volume: 145.625
Hydrophobic surface: 232.315	Hydrophilic surface: 94.164

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

MMs00007768
ACROSORGANICS-ZINC00404749