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MMsINC code: MMs03128918

Type: Neutral
Formula: C₁₅H₂₁BrO₂

SMILES:

Brc1cc(ccc1CCCCC)C(CC(O)=O)C

InChI:

InChI=1/C15H21BrO2/c1-3-4-5-6-12-7-8-13(10-14(12)16)11(2)9-15(17)18/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.834 kcal/mol

Physical Properties
Molecular Weight: 313.235 g/mol	logS: -5.12463	SlogP: 4.75997	Reactive groups: 0

Topological Properties
Globularity: 0.0609527	Sterimol/B1: 3.52847	Sterimol/B2: 3.53886	Sterimol/B3: 4.55396
Sterimol/B4: 4.94571	Sterimol/L: 16.7144

Surface and Volume Properties
Accessible surface: 538.026	Positive charged surface: 318.735	Negative charged surface: 219.291	Volume: 284.375
Hydrophobic surface: 404.469	Hydrophilic surface: 133.557

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03128919
PUBCHEM-ZINC04529061