MMsINC Database Search


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MMsINC code: MMs02318394

Type: Neutral
Formula: C₉H₇BrO₃

SMILES:

BrCC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C9H7BrO3/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1425 kcal/mol

Physical Properties
Molecular Weight: 243.056 g/mol	logS: -2.75272	SlogP: 1.9624	Reactive groups: 1

Topological Properties
Globularity: 0.0812386	Sterimol/B1: 2.76265	Sterimol/B2: 2.8645	Sterimol/B3: 3.39493
Sterimol/B4: 6.51804	Sterimol/L: 11.6148

Surface and Volume Properties
Accessible surface: 380.374	Positive charged surface: 167.432	Negative charged surface: 212.942	Volume: 182
Hydrophobic surface: 184.295	Hydrophilic surface: 196.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02318395
NCID-ZINC01685186