MMsINC Database Search


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MMsINC code: MMs01648415

Type: Neutral
Formula: C₁₃H₂₁BrNO₃+

SMILES:

Brc1cc(OCC(O)C[NH2+]C(CC)CO)ccc1

InChI:

InChI=1/C13H20BrNO3/c1-2-11(8-16)15-7-12(17)9-18-13-5-3-4-10(14)6-13/h3-6,11-12,15-17H,2,7-9H2,1H3/p+1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4381 kcal/mol

Physical Properties
Molecular Weight: 319.219 g/mol	logS: -2.3921	SlogP: 0.5231	Reactive groups: 0

Topological Properties
Globularity: 0.0722348	Sterimol/B1: 2.16334	Sterimol/B2: 3.46237	Sterimol/B3: 4.56268
Sterimol/B4: 5.8808	Sterimol/L: 16.3432

Surface and Volume Properties
Accessible surface: 556.243	Positive charged surface: 352.916	Negative charged surface: 203.327	Volume: 281.375
Hydrophobic surface: 447.895	Hydrophilic surface: 108.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs01648416
ENAMINE-ZINC05950381