MMsINC Database Search


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MMsINC code: MMs02547687

Type: Neutral
Formula: C₁₁H₁₃BrO₃

SMILES:

Brc1ccccc1OC(C(OCC)=O)C

InChI:

InChI=1/C11H13BrO3/c1-3-14-11(13)8(2)15-10-7-5-4-6-9(10)12/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)=53.3353 kcal/mol

Physical Properties
Molecular Weight: 273.126 g/mol	logS: -3.58824	SlogP: 2.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0659667	Sterimol/B1: 2.41097	Sterimol/B2: 3.44238	Sterimol/B3: 4.49284
Sterimol/B4: 5.63511	Sterimol/L: 14.5597

Surface and Volume Properties
Accessible surface: 464.788	Positive charged surface: 250.043	Negative charged surface: 214.745	Volume: 222.75
Hydrophobic surface: 387.88	Hydrophilic surface: 76.908

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.