MMsINC Database Search


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MMsINC code: MMs02856294

Type: Neutral
Formula: C₁₁H₁₃BrO₃

SMILES:

Brc1ccc(cc1)C1(OC(CO1)CO)C

InChI:

InChI=1/C11H13BrO3/c1-11(14-7-10(6-13)15-11)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3707 kcal/mol

Physical Properties
Molecular Weight: 273.126 g/mol	logS: -3.06358	SlogP: 2.341	Reactive groups: 0

Topological Properties
Globularity: 0.18151	Sterimol/B1: 2.29691	Sterimol/B2: 2.34512	Sterimol/B3: 5.2028
Sterimol/B4: 5.62736	Sterimol/L: 13.2555

Surface and Volume Properties
Accessible surface: 450.214	Positive charged surface: 252.102	Negative charged surface: 198.112	Volume: 221.5
Hydrophobic surface: 367.761	Hydrophilic surface: 82.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.