MMsINC Database Search


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MMsINC code: MMs00047365

Type: Ionized
Formula: C₆H₉BrNO₃-

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)/p-1/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0123 kcal/mol

Physical Properties
Molecular Weight: 223.046 g/mol	logS: -1.76735	SlogP: -0.5557	Reactive groups: 0

Topological Properties
Globularity: 0.0927904	Sterimol/B1: 2.28693	Sterimol/B2: 2.57565	Sterimol/B3: 3.4973
Sterimol/B4: 5.46582	Sterimol/L: 11.3722

Surface and Volume Properties
Accessible surface: 366.772	Positive charged surface: 162.916	Negative charged surface: 203.856	Volume: 164.75
Hydrophobic surface: 134.501	Hydrophilic surface: 232.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00047364
APOLLO-ZINC00163865