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MMsINC code: MMs03536979

Type: Neutral
Formula: C₉H₁₀BrFN₂O₅

SMILES:

BrC1=CN(C2OC(CO)C(O)C2F)C(=O)NC1=O

InChI:

InChI=1/C9H10BrFN2O5/c10-3-1-13(9(17)12-7(3)16)8-5(11)6(15)4(2-14)18-8/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5-,6-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4091 kcal/mol

Physical Properties
Molecular Weight: 325.09 g/mol	logS: -1.55696	SlogP: -0.2805	Reactive groups: 0

Topological Properties
Globularity: 0.0953353	Sterimol/B1: 3.1819	Sterimol/B2: 3.37343	Sterimol/B3: 4.02538
Sterimol/B4: 5.21952	Sterimol/L: 12.6108

Surface and Volume Properties
Accessible surface: 444.295	Positive charged surface: 229.982	Negative charged surface: 214.313	Volume: 220.625
Hydrophobic surface: 212.153	Hydrophilic surface: 232.142

Pharmacophoric Properties
Hydrogen bond donors: 3	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.