MMsINC Database Search


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MMsINC code: MMs00288084

Type: Neutral
Formula: C₁₅H₂₀Br₂O

SMILES:

Brc1cc(cc(Br)c1O)C1CCC(CC1)CCC

InChI:

InChI=1/C15H20Br2O/c1-2-3-10-4-6-11(7-5-10)12-8-13(16)15(18)14(17)9-12/h8-11,18H,2-7H2,1H3/t10-,11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6767 kcal/mol

Physical Properties
Molecular Weight: 376.132 g/mol	logS: -7.69735	SlogP: 5.9911	Reactive groups: 0

Topological Properties
Globularity: 0.0819872	Sterimol/B1: 3.05694	Sterimol/B2: 4.21893	Sterimol/B3: 4.61468
Sterimol/B4: 4.79981	Sterimol/L: 15.8324

Surface and Volume Properties
Accessible surface: 541.388	Positive charged surface: 283.154	Negative charged surface: 258.234	Volume: 295.625
Hydrophobic surface: 482.291	Hydrophilic surface: 59.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.