MMsINC Database Search


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MMsINC code: MMs00003269

Type: Neutral
Formula: C₁₀H₁₃BrO₂

SMILES:

Brc1ccc(OC(OCC)C)cc1

InChI:

InChI=1/C10H13BrO2/c1-3-12-8(2)13-10-6-4-9(11)5-7-10/h4-8H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1959 kcal/mol

Physical Properties
Molecular Weight: 245.116 g/mol	logS: -3.20344	SlogP: 3.2104	Reactive groups: 0

Topological Properties
Globularity: 0.1726	Sterimol/B1: 2.36678	Sterimol/B2: 2.66565	Sterimol/B3: 4.07194
Sterimol/B4: 7.05789	Sterimol/L: 12.0376

Surface and Volume Properties
Accessible surface: 429.028	Positive charged surface: 224.33	Negative charged surface: 204.698	Volume: 201.875
Hydrophobic surface: 366.242	Hydrophilic surface: 62.786

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

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.