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MMsINC code: MMs03260447

Type: Neutral
Formula: C₈H₁₄BrNO₆

SMILES:

BrCC(=O)NC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C8H14BrNO6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5-,6+,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4114 kcal/mol

Physical Properties
Molecular Weight: 300.105 g/mol	logS: -0.21869	SlogP: -2.7026	Reactive groups: 1

Topological Properties
Globularity: 0.0932584	Sterimol/B1: 3.06894	Sterimol/B2: 3.22093	Sterimol/B3: 3.98811
Sterimol/B4: 5.08253	Sterimol/L: 14.1454

Surface and Volume Properties
Accessible surface: 456.854	Positive charged surface: 281.468	Negative charged surface: 175.385	Volume: 217.375
Hydrophobic surface: 144.726	Hydrophilic surface: 312.128

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.