MMsINC Database Search


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MMsINC code: MMs00531780

Type: Neutral
Formula: C₁₃H₁₅BrN₂O₅

SMILES:

Brc1cc(cc(OC)c1OC)C1NC(=O)CCC1[N+](=O)[O-]

InChI:

InChI=1/C13H15BrN2O5/c1-20-10-6-7(5-8(14)13(10)21-2)12-9(16(18)19)3-4-11(17)15-12/h5-6,9,12H,3-4H2,1-2H3,(H,15,17)/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8264 kcal/mol

Physical Properties
Molecular Weight: 359.176 g/mol	logS: -3.7154	SlogP: 2.1582	Reactive groups: 1

Topological Properties
Globularity: 0.0962002	Sterimol/B1: 2.14373	Sterimol/B2: 2.93573	Sterimol/B3: 4.73393
Sterimol/B4: 8.3199	Sterimol/L: 13.8779

Surface and Volume Properties
Accessible surface: 519.634	Positive charged surface: 296.837	Negative charged surface: 222.797	Volume: 276
Hydrophobic surface: 374.278	Hydrophilic surface: 145.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.