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ACROSORGANICS-ZINC02042751

MMsINC code: MMs00012772

Type: Neutral
Formula: C₈H₇BrO₂

SMILES:

BrC(C(O)=O)c1ccccc1

InChI:

InChI=1/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5722 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 215.046 g/mol	logS: -2.44781	SlogP: 2.3027	Reactive groups: 0

Topological Properties
Globularity: 0.137045	Sterimol/B1: 2.53474	Sterimol/B2: 3.58522	Sterimol/B3: 3.90257
Sterimol/B4: 4.86721	Sterimol/L: 10.3982

Surface and Volume Properties
Accessible surface: 354.464	Positive charged surface: 144.333	Negative charged surface: 210.131	Volume: 161.875
Hydrophobic surface: 185.801	Hydrophilic surface: 168.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00012773
ACROSORGANICS-ZINC02042751