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MMsINC code: MMs03536941

Type: Neutral
Formula: C₁₁H₁₅BrN₂O₅

SMILES:

BrCCC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C11H15BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1798 kcal/mol

Physical Properties
Molecular Weight: 335.154 g/mol	logS: -1.261	SlogP: -0.3247	Reactive groups: 1

Topological Properties
Globularity: 0.0798726	Sterimol/B1: 3.25423	Sterimol/B2: 3.26888	Sterimol/B3: 4.8175
Sterimol/B4: 5.10042	Sterimol/L: 13.5553

Surface and Volume Properties
Accessible surface: 500.154	Positive charged surface: 294.228	Negative charged surface: 205.926	Volume: 253.375
Hydrophobic surface: 198.433	Hydrophilic surface: 301.721

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.