MMsINC Database Search


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MMsINC code: MMs02356903

Type: Neutral
Formula: C₁₀H₁₂Br₂O

SMILES:

BrC(C(Br)C)c1ccc(OC)cc1

InChI:

InChI=1/C10H12Br2O/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10H,1-2H3/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7432 kcal/mol

Physical Properties
Molecular Weight: 308.013 g/mol	logS: -3.92309	SlogP: 4.43	Reactive groups: 0

Topological Properties
Globularity: 0.063854	Sterimol/B1: 3.05236	Sterimol/B2: 3.85067	Sterimol/B3: 4.40473
Sterimol/B4: 4.54584	Sterimol/L: 13.0459

Surface and Volume Properties
Accessible surface: 421.775	Positive charged surface: 214.719	Negative charged surface: 207.056	Volume: 220
Hydrophobic surface: 263.313	Hydrophilic surface: 158.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.