MMsINC Database Search


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MMsINC code: MMs00144552

Type: Neutral
Formula: C₁₅H₁₃Br₂NO₂

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CO

InChI:

InChI=1/C15H13Br2NO2/c16-9-1-3-14-12(5-9)13-6-10(17)2-4-15(13)18(14)7-11(20)8-19/h1-6,11,19-20H,7-8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6807 kcal/mol

Physical Properties
Molecular Weight: 399.082 g/mol	logS: -5.19117	SlogP: 3.9391	Reactive groups: 0

Topological Properties
Globularity: 0.0587306	Sterimol/B1: 2.74357	Sterimol/B2: 3.13196	Sterimol/B3: 3.23792
Sterimol/B4: 9.87373	Sterimol/L: 13.0905

Surface and Volume Properties
Accessible surface: 536.907	Positive charged surface: 212.071	Negative charged surface: 313.111	Volume: 293.5
Hydrophobic surface: 453.383	Hydrophilic surface: 83.524

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: no related molecules available.