MMsINC Database Search


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MMsINC code: MMs02279276

Type: Ionized
Formula: C₅H₇BrNO₃-

SMILES:

BrC(C(=O)NCC(=O)[O-])C

InChI:

InChI=1/C5H8BrNO3/c1-3(6)5(10)7-2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9823 kcal/mol

Physical Properties
Molecular Weight: 209.019 g/mol	logS: -1.44014	SlogP: -0.9442	Reactive groups: 0

Topological Properties
Globularity: 0.0765741	Sterimol/B1: 2.44474	Sterimol/B2: 3.19477	Sterimol/B3: 3.74558
Sterimol/B4: 4.25296	Sterimol/L: 11.4249

Surface and Volume Properties
Accessible surface: 345.38	Positive charged surface: 148.352	Negative charged surface: 197.029	Volume: 146.125
Hydrophobic surface: 112.454	Hydrophilic surface: 232.926

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

MMs02279275
NCID-ZINC01635536