MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02258533

Type: Neutral
Formula: C₁₄H₁₁Br₂NO₂

SMILES:

Brc1cc(Br)cc(C(=O)Nc2ccc(cc2)C)c1O

InChI:

InChI=1/C14H11Br2NO2/c1-8-2-4-10(5-3-8)17-14(19)11-6-9(15)7-12(16)13(11)18/h2-7,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.122 kcal/mol

Physical Properties
Molecular Weight: 385.055 g/mol	logS: -5.64762	SlogP: 4.47792	Reactive groups: 0

Topological Properties
Globularity: 0.0221274	Sterimol/B1: 2.69253	Sterimol/B2: 2.74407	Sterimol/B3: 4.17785
Sterimol/B4: 5.65752	Sterimol/L: 15.5883

Surface and Volume Properties
Accessible surface: 529.045	Positive charged surface: 209.18	Negative charged surface: 319.865	Volume: 276
Hydrophobic surface: 462.636	Hydrophilic surface: 66.409

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.