MMsINC Database Search


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MMsINC code: MMs00014680

Type: Neutral
Formula: C₁₁H₁₅BrO₂

SMILES:

BrCCCCOc1ccc(OC)cc1

InChI:

InChI=1/C11H15BrO2/c1-13-10-4-6-11(7-5-10)14-9-3-2-8-12/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3074 kcal/mol

Physical Properties
Molecular Weight: 259.143 g/mol	logS: -2.98271	SlogP: 3.2491	Reactive groups: 1

Topological Properties
Globularity: 0.0198699	Sterimol/B1: 2.37513	Sterimol/B2: 2.37773	Sterimol/B3: 2.75746
Sterimol/B4: 5.68004	Sterimol/L: 16.4494

Surface and Volume Properties
Accessible surface: 476.092	Positive charged surface: 289.393	Negative charged surface: 186.699	Volume: 222.75
Hydrophobic surface: 362.124	Hydrophilic surface: 113.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.