MMsINC Database Search


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MMsINC code: MMs01291706

Type: Neutral
Formula: C₁₀H₁₃BrO₄

SMILES:

Brc1cc(OCCO)c(OCCO)cc1

InChI:

InChI=1/C10H13BrO4/c11-8-1-2-9(14-5-3-12)10(7-8)15-6-4-13/h1-2,7,12-13H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2574 kcal/mol

Physical Properties
Molecular Weight: 277.114 g/mol	logS: -2.17095	SlogP: 1.1913	Reactive groups: 0

Topological Properties
Globularity: 0.0507521	Sterimol/B1: 2.79228	Sterimol/B2: 2.87776	Sterimol/B3: 3.71269
Sterimol/B4: 7.93811	Sterimol/L: 11.8927

Surface and Volume Properties
Accessible surface: 474.899	Positive charged surface: 298.049	Negative charged surface: 176.85	Volume: 218.625
Hydrophobic surface: 362.14	Hydrophilic surface: 112.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.