MMsINC Database Search


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MMsINC code: MMs01752889

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5491 kcal/mol

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

Topological Properties
Globularity: 0.15674	Sterimol/B1: 3.70789	Sterimol/B2: 3.97682	Sterimol/B3: 4.0919
Sterimol/B4: 5.61829	Sterimol/L: 13.9033

Surface and Volume Properties
Accessible surface: 472.482	Positive charged surface: 255.731	Negative charged surface: 216.751	Volume: 260.25
Hydrophobic surface: 301.842	Hydrophilic surface: 170.64

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

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Ions/Tautomers related molecules: no related molecules available.