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MMsINC code: MMs03274376

Type: Neutral
Formula: C₁₅H₂₀Br₂O

SMILES:

BrC1C(C)(C)C2(CC\C(\C=C2)=C\Br)C(CC1O)=C

InChI:

InChI=1/C15H20Br2O/c1-10-8-12(18)13(17)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,6,9,12-13,18H,1,5,7-8H2,2-3H3/b11-9-/t12-,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.196 kcal/mol

Physical Properties
Molecular Weight: 376.132 g/mol	logS: -3.9954	SlogP: 5.2409	Reactive groups: 0

Topological Properties
Globularity: 0.320581	Sterimol/B1: 2.3996	Sterimol/B2: 3.41035	Sterimol/B3: 4.95873
Sterimol/B4: 5.56111	Sterimol/L: 12.9837

Surface and Volume Properties
Accessible surface: 474.205	Positive charged surface: 217.025	Negative charged surface: 257.181	Volume: 290.875
Hydrophobic surface: 322.721	Hydrophilic surface: 151.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.