MMsINC Database Search


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MMsINC code: MMs02999248

Type: Neutral
Formula: C₁₁H₁₃BrO₂

SMILES:

BrCC(COc1ccccc1C=O)C

InChI:

InChI=1/C11H13BrO2/c1-9(6-12)8-14-11-5-3-2-4-10(11)7-13/h2-5,7,9H,6,8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4907 kcal/mol

Physical Properties
Molecular Weight: 257.127 g/mol	logS: -2.93844	SlogP: 2.9089	Reactive groups: 1

Topological Properties
Globularity: 0.0526115	Sterimol/B1: 2.40735	Sterimol/B2: 3.62149	Sterimol/B3: 3.78167
Sterimol/B4: 5.426	Sterimol/L: 13.7927

Surface and Volume Properties
Accessible surface: 437.007	Positive charged surface: 231.836	Negative charged surface: 205.171	Volume: 216.75
Hydrophobic surface: 267.482	Hydrophilic surface: 169.525

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.