MMsINC Database Search


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MMsINC code: MMs02890251

Type: Neutral
Formula: C₂₀H₁₅Br₂NO₂

SMILES:

Brc1cc(Cc2ccccc2)c(O)c(c1)C(=O)Nc1ccc(Br)cc1

InChI:

InChI=1/C20H15Br2NO2/c21-15-6-8-17(9-7-15)23-20(25)18-12-16(22)11-14(19(18)24)10-13-4-2-1-3-5-13/h1-9,11-12,24H,10H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3631 kcal/mol

Physical Properties
Molecular Weight: 461.153 g/mol	logS: -6.97663	SlogP: 5.76027	Reactive groups: 0

Topological Properties
Globularity: 0.0877747	Sterimol/B1: 2.24659	Sterimol/B2: 3.05277	Sterimol/B3: 5.34353
Sterimol/B4: 8.91235	Sterimol/L: 17.7631

Surface and Volume Properties
Accessible surface: 643.736	Positive charged surface: 269.266	Negative charged surface: 374.47	Volume: 356.125
Hydrophobic surface: 585.081	Hydrophilic surface: 58.655

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.