MMsINC Database Search


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MMsINC code: MMs03887616

Type: Ionized
Formula: C₁₃H₂₁BrNO₂+

SMILES:

Brc1ccccc1OCC(O)C[NH2+]CC(C)C

InChI:

InChI=1/C13H20BrNO2/c1-10(2)7-15-8-11(16)9-17-13-6-4-3-5-12(13)14/h3-6,10-11,15-16H,7-9H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2757 kcal/mol

Physical Properties
Molecular Weight: 303.22 g/mol	logS: -2.79641	SlogP: 1.4082	Reactive groups: 0

Topological Properties
Globularity: 0.0312076	Sterimol/B1: 3.10518	Sterimol/B2: 3.11965	Sterimol/B3: 3.27303
Sterimol/B4: 5.8263	Sterimol/L: 17.3945

Surface and Volume Properties
Accessible surface: 532.494	Positive charged surface: 336.873	Negative charged surface: 195.621	Volume: 273.5
Hydrophobic surface: 446.271	Hydrophilic surface: 86.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03887615
PUBCHEM-ZINC06883516