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ACROSORGANICS-ZINC00142076

MMsINC code: MMs00004481

Type: Neutral
Formula: C₈H₇BrO₃

SMILES:

Brc1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(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)=33.2365 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 231.045 g/mol	logS: -2.52149	SlogP: 1.9125	Reactive groups: 0

Topological Properties
Globularity: 0.0109121	Sterimol/B1: 2.37339	Sterimol/B2: 2.37671	Sterimol/B3: 2.52854
Sterimol/B4: 5.2041	Sterimol/L: 13.5705

Surface and Volume Properties
Accessible surface: 380.604	Positive charged surface: 166.143	Negative charged surface: 214.461	Volume: 168.25
Hydrophobic surface: 269.285	Hydrophilic surface: 111.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00004482
ACROSORGANICS-ZINC00142076