MMsINC Database Search


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MMsINC code: MMs03403610

Type: Neutral
Formula: C₁₃H₁₃BrN₂O₅

SMILES:

Br\C=C\C1=CN(C2OC(C#C)(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C13H13BrN2O5/c1-2-13(7-17)9(18)5-10(21-13)16-6-8(3-4-14)11(19)15-12(16)20/h1,3-4,6,9-10,17-18H,5,7H2,(H,15,19,20)/b4-3+/t9-,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3641 kcal/mol

Physical Properties
Molecular Weight: 357.16 g/mol	logS: -2.5703	SlogP: -0.088792	Reactive groups: 0

Topological Properties
Globularity: 0.0958299	Sterimol/B1: 2.14992	Sterimol/B2: 3.76933	Sterimol/B3: 5.12019
Sterimol/B4: 6.39605	Sterimol/L: 13.4856

Surface and Volume Properties
Accessible surface: 503.424	Positive charged surface: 255.417	Negative charged surface: 248.008	Volume: 273.625
Hydrophobic surface: 305.871	Hydrophilic surface: 197.553

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.