MMsINC Database Search


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MMsINC code: MMs02249804

Type: Ionized
Formula: C₅H₅BrO₄-2

SMILES:

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

InChI:

InChI=1/C5H7BrO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6857 kcal/mol

Physical Properties
Molecular Weight: 208.995 g/mol	logS: -1.28034	SlogP: -1.6943	Reactive groups: 1

Topological Properties
Globularity: 0.266126	Sterimol/B1: 2.27792	Sterimol/B2: 3.03068	Sterimol/B3: 4.27652
Sterimol/B4: 5.40304	Sterimol/L: 9.42358

Surface and Volume Properties
Accessible surface: 309.614	Positive charged surface: 97.9409	Negative charged surface: 211.674	Volume: 138.5
Hydrophobic surface: 66.8949	Hydrophilic surface: 242.7191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02249803
NCID-ZINC01595528