MMsINC Database Search


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MMsINC code: MMs03787456

Type: Neutral
Formula: C₁₃H₉BrO₃

SMILES:

Brc1cc(O)c(cc1)C(=O)\C=C\c1occc1

InChI:

InChI=1/C13H9BrO3/c14-9-3-5-11(13(16)8-9)12(15)6-4-10-2-1-7-17-10/h1-8,16H/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7282 kcal/mol

Physical Properties
Molecular Weight: 293.116 g/mol	logS: -4.44352	SlogP: 3.6438	Reactive groups: 1

Topological Properties
Globularity: 0.00185935	Sterimol/B1: 2.14529	Sterimol/B2: 2.21852	Sterimol/B3: 4.03259
Sterimol/B4: 4.44106	Sterimol/L: 15.8641

Surface and Volume Properties
Accessible surface: 472.999	Positive charged surface: 189.058	Negative charged surface: 283.942	Volume: 233
Hydrophobic surface: 394.634	Hydrophilic surface: 78.365

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

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.