MMsINC Database Search


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MMsINC code: MMs01245163

Type: Neutral
Formula: C₉H₁₀Br₂O

SMILES:

BrCc1cc(cc(CBr)c1O)C

InChI:

InChI=1/C9H10Br2O/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,12H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8218 kcal/mol

Physical Properties
Molecular Weight: 293.986 g/mol	logS: -3.63103	SlogP: 4.02322	Reactive groups: 1

Topological Properties
Globularity: 0.107554	Sterimol/B1: 2.48426	Sterimol/B2: 3.69148	Sterimol/B3: 5.23945
Sterimol/B4: 5.24394	Sterimol/L: 9.36693

Surface and Volume Properties
Accessible surface: 410.065	Positive charged surface: 175.676	Negative charged surface: 234.389	Volume: 206.375
Hydrophobic surface: 198.014	Hydrophilic surface: 212.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.