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MMsINC code: MMs00047368

Type: Neutral
Formula: C₆H₁₀BrNO₃

SMILES:

BrC(C(=O)NC(C(O)=O)C)C

InChI:

InChI=1/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2745 kcal/mol

Physical Properties
Molecular Weight: 224.054 g/mol	logS: -1.5069	SlogP: 0.779	Reactive groups: 0

Topological Properties
Globularity: 0.105108	Sterimol/B1: 2.36491	Sterimol/B2: 3.01344	Sterimol/B3: 3.51783
Sterimol/B4: 5.0477	Sterimol/L: 11.3655

Surface and Volume Properties
Accessible surface: 374.669	Positive charged surface: 186.079	Negative charged surface: 188.59	Volume: 166.25
Hydrophobic surface: 126.534	Hydrophilic surface: 248.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs00047369
APOLLO-ZINC00163868