MMsINC Database Search


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MMsINC code: MMs00482045

Type: Neutral
Formula: C₉H₉Br₂NO₃

SMILES:

Brc1cc(cc(Br)c1O)CC(N)C(O)=O

InChI:

InChI=1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5448 kcal/mol

Physical Properties
Molecular Weight: 338.983 g/mol	logS: -2.92594	SlogP: 1.87157	Reactive groups: 0

Topological Properties
Globularity: 0.0819039	Sterimol/B1: 2.43251	Sterimol/B2: 3.75773	Sterimol/B3: 3.83625
Sterimol/B4: 6.09739	Sterimol/L: 12.3613

Surface and Volume Properties
Accessible surface: 449.466	Positive charged surface: 182.055	Negative charged surface: 267.411	Volume: 222.5
Hydrophobic surface: 274.57	Hydrophilic surface: 174.896

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.