MMsINC Database Search


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MMsINC code: MMs02282643

Type: Neutral
Formula: C₁₆H₁₄Br₂O₂

SMILES:

Brc1cc2CCc3cc(Br)cc(CCc(c1)c2O)c3O

InChI:

InChI=1/C16H14Br2O2/c17-13-5-9-1-2-10-6-14(18)8-12(16(10)20)4-3-11(7-13)15(9)19/h5-8,19-20H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.731 kcal/mol

Physical Properties
Molecular Weight: 398.094 g/mol	logS: -4.92506	SlogP: 4.50648	Reactive groups: 0

Topological Properties
Globularity: 0.588993	Sterimol/B1: 3.17344	Sterimol/B2: 5.10853	Sterimol/B3: 5.12953
Sterimol/B4: 5.78151	Sterimol/L: 9.7197

Surface and Volume Properties
Accessible surface: 464.939	Positive charged surface: 219.538	Negative charged surface: 245.401	Volume: 286.5
Hydrophobic surface: 403.029	Hydrophilic surface: 61.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.