MMsINC Database Search


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MMsINC code: MMs02227803

Type: Neutral
Formula: C₁₂H₁₅BrO₂

SMILES:

BrCCC(OCCCc1ccccc1)=O

InChI:

InChI=1/C12H15BrO2/c13-9-8-12(14)15-10-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2524 kcal/mol

Physical Properties
Molecular Weight: 271.154 g/mol	logS: -3.0053	SlogP: 2.94737	Reactive groups: 1

Topological Properties
Globularity: 0.0553945	Sterimol/B1: 2.79928	Sterimol/B2: 3.61739	Sterimol/B3: 3.61938
Sterimol/B4: 3.99464	Sterimol/L: 17.1733

Surface and Volume Properties
Accessible surface: 497.687	Positive charged surface: 269.046	Negative charged surface: 228.641	Volume: 234.75
Hydrophobic surface: 361.239	Hydrophilic surface: 136.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.