MMsINC Database Search


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MMsINC code: MMs02983448

Type: Neutral
Formula: C₁₇H₂₅BrO

SMILES:

BrCCCCCCCCCCC(=O)c1ccccc1

InChI:

InChI=1/C17H25BrO/c18-15-11-6-4-2-1-3-5-10-14-17(19)16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9782 kcal/mol

Physical Properties
Molecular Weight: 325.29 g/mol	logS: -5.84665	SlogP: 5.7751	Reactive groups: 1

Topological Properties
Globularity: 0.012276	Sterimol/B1: 2.37428	Sterimol/B2: 2.37699	Sterimol/B3: 3.41395
Sterimol/B4: 4.51396	Sterimol/L: 22.5954

Surface and Volume Properties
Accessible surface: 621.303	Positive charged surface: 386.436	Negative charged surface: 234.867	Volume: 314.75
Hydrophobic surface: 493.492	Hydrophilic surface: 127.811

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.