MMsINC Database Search


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MMsINC code: MMs02461587

Type: Ionized
Formula: C₆H₆BrO₄-

SMILES:

BrCC1(OC(=O)CC1)C(=O)[O-]

InChI:

InChI=1/C6H7BrO4/c7-3-6(5(9)10)2-1-4(8)11-6/h1-3H2,(H,9,10)/p-1/t6-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4306 kcal/mol

Physical Properties
Molecular Weight: 222.014 g/mol	logS: -1.58106	SlogP: -0.793	Reactive groups: 1

Topological Properties
Globularity: 0.378262	Sterimol/B1: 2.97959	Sterimol/B2: 3.26828	Sterimol/B3: 4.00178
Sterimol/B4: 4.04452	Sterimol/L: 9.31227

Surface and Volume Properties
Accessible surface: 329.97	Positive charged surface: 127.151	Negative charged surface: 202.819	Volume: 149.625
Hydrophobic surface: 117.073	Hydrophilic surface: 212.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02461586
NCID-ZINC05432850