MMsINC Database Search


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MMsINC code: MMs02223821

Type: Neutral
Formula: C₉H₈Br₂O₃

SMILES:

Brc1cc(cc(Br)c1O)C(OCC)=O

InChI:

InChI=1/C9H8Br2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7061 kcal/mol

Physical Properties
Molecular Weight: 323.968 g/mol	logS: -3.91265	SlogP: 3.0939	Reactive groups: 0

Topological Properties
Globularity: 0.0178367	Sterimol/B1: 2.39088	Sterimol/B2: 2.39533	Sterimol/B3: 4.64643
Sterimol/B4: 5.10498	Sterimol/L: 13.1528

Surface and Volume Properties
Accessible surface: 445.691	Positive charged surface: 185.318	Negative charged surface: 260.373	Volume: 214.375
Hydrophobic surface: 349.861	Hydrophilic surface: 95.83

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.