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MMsINC code: MMs03782043

Type: Neutral
Formula: C₁₀H₁₃BrN₂O₅

SMILES:

BrC1=CN(C2CC(CO)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C10H13BrN2O5/c11-5-2-13(10(18)12-9(5)17)6-1-4(3-14)7(15)8(6)16/h2,4,6-8,14-16H,1,3H2,(H,12,17,18)/t4-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3278 kcal/mol

Physical Properties
Molecular Weight: 321.127 g/mol	logS: -1.28546	SlogP: -1.014	Reactive groups: 0

Topological Properties
Globularity: 0.154017	Sterimol/B1: 2.83908	Sterimol/B2: 4.03527	Sterimol/B3: 4.11232
Sterimol/B4: 4.38071	Sterimol/L: 13.9051

Surface and Volume Properties
Accessible surface: 458.827	Positive charged surface: 258.497	Negative charged surface: 200.33	Volume: 235.375
Hydrophobic surface: 234.525	Hydrophilic surface: 224.302

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.