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MMsINC code: MMs02878289

Type: Neutral
Formula: C₇H₁₁BrN₂O₄

SMILES:

BrC(C(=O)NCC(=O)NCC(O)=O)C

InChI:

InChI=1/C7H11BrN2O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5006 kcal/mol

Physical Properties
Molecular Weight: 267.079 g/mol	logS: -1.35226	SlogP: -0.4933	Reactive groups: 0

Topological Properties
Globularity: 0.0347982	Sterimol/B1: 2.49474	Sterimol/B2: 3.14587	Sterimol/B3: 3.39226
Sterimol/B4: 4.89983	Sterimol/L: 15.2506

Surface and Volume Properties
Accessible surface: 442.63	Positive charged surface: 237.535	Negative charged surface: 205.095	Volume: 198
Hydrophobic surface: 135.985	Hydrophilic surface: 306.645

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

MMs02878290
PUBCHEM-ZINC02164053