MMsINC Database Search


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MMsINC code: MMs00102897

Type: Neutral
Formula: C₁₃H₁₁BrClNO

SMILES:

Brc1cc(C(O)c2ccc(Cl)cc2)c(N)cc1

InChI:

InChI=1/C13H11BrClNO/c14-9-3-6-12(16)11(7-9)13(17)8-1-4-10(15)5-2-8/h1-7,13,17H,16H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9585 kcal/mol

Physical Properties
Molecular Weight: 312.594 g/mol	logS: -4.46936	SlogP: 3.8619	Reactive groups: 0

Topological Properties
Globularity: 0.184136	Sterimol/B1: 3.41028	Sterimol/B2: 3.74556	Sterimol/B3: 4.33824
Sterimol/B4: 6.12106	Sterimol/L: 13.007

Surface and Volume Properties
Accessible surface: 463.571	Positive charged surface: 172.665	Negative charged surface: 290.906	Volume: 245.375
Hydrophobic surface: 388.135	Hydrophilic surface: 75.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.