MMsINC Database Search


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MMsINC code: MMs00518208

Type: Neutral
Formula: C₉H₇BrO

SMILES:

BrC#CC(O)c1ccccc1

InChI:

InChI=1/C9H7BrO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1076 kcal/mol

Physical Properties
Molecular Weight: 211.058 g/mol	logS: -3.23363	SlogP: 2.17131	Reactive groups: 0

Topological Properties
Globularity: 0.21437	Sterimol/B1: 3.56391	Sterimol/B2: 3.68477	Sterimol/B3: 3.867
Sterimol/B4: 4.28102	Sterimol/L: 11.5115

Surface and Volume Properties
Accessible surface: 383.943	Positive charged surface: 153.554	Negative charged surface: 230.389	Volume: 171
Hydrophobic surface: 329.075	Hydrophilic surface: 54.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.