MMsINC Database Search


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MMsINC code: MMs00054767

Type: Neutral
Formula: C₁₁H₁₅BrO

SMILES:

BrCC(COCc1ccccc1)C

InChI:

InChI=1/C11H15BrO/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2178 kcal/mol

Physical Properties
Molecular Weight: 243.144 g/mol	logS: -2.99815	SlogP: 3.5006	Reactive groups: 1

Topological Properties
Globularity: 0.0906358	Sterimol/B1: 2.24759	Sterimol/B2: 3.05668	Sterimol/B3: 4.04226
Sterimol/B4: 5.1099	Sterimol/L: 14.4842

Surface and Volume Properties
Accessible surface: 449.294	Positive charged surface: 247.965	Negative charged surface: 201.329	Volume: 216.75
Hydrophobic surface: 334.198	Hydrophilic surface: 115.096

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