MMsINC Database Search


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

MMsINC code: MMs01381072

Type: Neutral
Formula: C₁₃H₂₁BrNO₃+

SMILES:

Brc1ccc(OCC(O)C[NH2+]C(COC)C)cc1

InChI:

InChI=1/C13H20BrNO3/c1-10(8-17-2)15-7-12(16)9-18-13-5-3-11(14)4-6-13/h3-6,10,12,15-16H,7-9H2,1-2H3/p+1/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1394 kcal/mol

Physical Properties
Molecular Weight: 319.219 g/mol	logS: -2.53551	SlogP: 0.7871	Reactive groups: 0

Topological Properties
Globularity: 0.0336917	Sterimol/B1: 2.2428	Sterimol/B2: 2.34512	Sterimol/B3: 3.96941
Sterimol/B4: 5.92401	Sterimol/L: 18.6045

Surface and Volume Properties
Accessible surface: 566.582	Positive charged surface: 374.286	Negative charged surface: 192.296	Volume: 282.5
Hydrophobic surface: 492.757	Hydrophilic surface: 73.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs01381073
ENAMINE-ZINC03337956