MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01752891

Type: Neutral
Formula: C₁₂H₁₆BrO₃P

SMILES:

BrCC(P(OCC)(=O)C=C)(O)c1ccccc1

InChI:

InChI=1/C12H16BrO3P/c1-3-16-17(15,4-2)12(14,10-13)11-8-6-5-7-9-11/h4-9,14H,2-3,10H2,1H3/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.884 kcal/mol

Physical Properties
Molecular Weight: 319.135 g/mol	logS: -2.66186	SlogP: 2.926	Reactive groups: 1

Topological Properties
Globularity: 0.119201	Sterimol/B1: 3.47377	Sterimol/B2: 3.71456	Sterimol/B3: 4.49155
Sterimol/B4: 5.63286	Sterimol/L: 13.8935

Surface and Volume Properties
Accessible surface: 469.178	Positive charged surface: 255.781	Negative charged surface: 213.396	Volume: 255.25
Hydrophobic surface: 309.78	Hydrophilic surface: 159.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.