MMsINC Database Search


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MMsINC code: MMs01905719

Type: Neutral
Formula: C₁₆H₁₆BrO₃P

SMILES:

Brc1ccc(cc1)C(P(OC)(=O)\C=C\c1ccccc1)O

InChI:

InChI=1/C16H16BrO3P/c1-20-21(19,12-11-13-5-3-2-4-6-13)16(18)14-7-9-15(17)10-8-14/h2-12,16,18H,1H3/b12-11+/t16-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7152 kcal/mol

Physical Properties
Molecular Weight: 367.179 g/mol	logS: -3.93377	SlogP: 4.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0616102	Sterimol/B1: 2.4627	Sterimol/B2: 2.64994	Sterimol/B3: 4.83535
Sterimol/B4: 6.56158	Sterimol/L: 18.3806

Surface and Volume Properties
Accessible surface: 575	Positive charged surface: 279.271	Negative charged surface: 295.729	Volume: 306.375
Hydrophobic surface: 508.956	Hydrophilic surface: 66.044

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.