MMsINC Database Search


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MMsINC code: MMs00602795

Type: Neutral
Formula: C₁₁H₉BrO₂

SMILES:

BrC#CC(OC(=O)C)c1ccccc1

InChI:

InChI=1/C11H9BrO2/c1-9(13)14-11(7-8-12)10-5-3-2-4-6-10/h2-6,11H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5807 kcal/mol

Physical Properties
Molecular Weight: 253.095 g/mol	logS: -3.8517	SlogP: 2.74211	Reactive groups: 0

Topological Properties
Globularity: 0.184978	Sterimol/B1: 2.34735	Sterimol/B2: 3.67281	Sterimol/B3: 3.69566
Sterimol/B4: 8.18542	Sterimol/L: 11.7724

Surface and Volume Properties
Accessible surface: 451.26	Positive charged surface: 200.48	Negative charged surface: 250.78	Volume: 207.25
Hydrophobic surface: 407.112	Hydrophilic surface: 44.148

Pharmacophoric Properties
Hydrogen bond donors: 0	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.